Untangling the Raman spectrum of cubic and tetragonal BaZrO3 Permalink
P. Rosander, E. Fransson, N. Österbacka, P. Erhart, and G. WahnströmarXiv:2409.16161 (2024)
2024
arXiv:2409.16161 (2024)
Highly efficient path-integral molecular dynamics simulations with GPUMD using neuroevolution potentials: Case studies on thermal properties of materials Permalink
P. Ying, W. Zhou, L. Svensson, E. Berger, E. Fransson, F. Eriksson, K. Xu, T. Liang, J. Xu, B. Song, S. Chen, P. Erhart, and Z. FanarXiv:2409.04430 (2024)
Optical line shapes of color centers in solids from classical autocorrelation functions Permalink
C. Linderälv, N. Österbacka, J. Wiktor, and P. ErhartarXiv:2408.06908 (2024)
Machine Learning-Based Interpretation of Optical Properties of Colloidal Gold with Convolutional Neural Networks Permalink
F. Bilén, P. Ekborg-Tanner, A. Balzano, M. Ughetto, R. R. da Silva, H. Schomaker, P. Erhart, K. Moth-Poulsen, and R. BordesThe Journal of Physical Chemistry C 128, 13909 (2024)
Investigating the missing-wedge problem in small-angle X-ray scattering tensor tomography across real and reciprocal space Permalink
L. C. Nielsen, T. Tänzer, I. Rodriguez-Fernandez, P. Erhart, and M. LiebiJournal of Synchrotron Radiation 31, 1327 (2024)
Controlling Plasmonic Catalysis via Strong Coupling with Electromagnetic Resonators Permalink
J. Fojt, P. Erhart, and C. SchäferNano Letters 24, 11913 (2024)
Origin of Macroscopic Observables of Strongly Coupled Metal Nanoparticle–Molecule Systems from Microscopic Electronic Properties Permalink
M. Bancerek, J. Fojt, P. Erhart, and T. J. AntosiewiczJournal of Physical Chemistry C 128, 9749 (2024)
Impact of Organic Spacers and Dimensionality on Templating of Halide Perovskites Permalink
E. Fransson, J. Wiktor, and P. ErhartACS Energy Letters 9, 3947 (2024)
Direct, indirect, and self-trapped excitons in Cs2AgBiBr6 Permalink
M. Baskurt, P. Erhart, and J. WiktorThe Journal of Physical Chemistry Letters 15, 8549 (2024)
Construction and sampling of alloy cluster expansions - A tutorial Permalink
P. Ekborg-Tanner, P. Rosander, E. Fransson, and P. ErhartPRX Energy 3, 17409 (2024)
Tensorial properties via the neuroevolution potential framework: Fast simulation of infrared and Raman spectra Permalink
N. Xu, P. Rosander, C. Schäfer, E. Lindgren, N. Österbacka, M. Fang, W. Chen, Y. He, Z. Fan, and P. ErhartJournal of Chemical Theory and Computation 20, 3273 (2024)
Tailoring hot-carrier distributions of plasmonic nanostructures through surface alloying Permalink
J. Fojt, T. P. Rossi, P. V. Kumar, and P. ErhartACS Nano 18, 6398 (2024)
calorine: A Python package for constructing and sampling neuroevolution potential models Permalink
E. Lindgren, J. M. Rahm, E. Fransson, F. Eriksson, N. Österbacka, Z. Fan, and P. ErhartJournal of Open Source Software 9, 6264 (2024)
Phonon-bottleneck enhanced exciton emission in 2D perovskites Permalink
J. J. P. Thompson, M. Dyksik, P. Peksa, K. Posmyk, A. Joki, R. Perea-Causin, P. Erhart, M. Baranowski, M. A. Loi, P. Plochocka, and E. MalicAdvanced Energy Materials 14, 2304343 (2024)
Machine Learning for Polaritonic Chemistry: Accessing chemical kinetics Permalink
C. Schäfer, J. Fojt, E. Lindgren, and P. ErhartJournal of the American Chemical Society 146, 5402 (2024)
Quantitative predictions of the thermal conductivity in transition metal dichalcogenides: Impact of point defects in MoS2 and WS2 monolayers Permalink
S. Mahendran, J. Carrete, A. Isacsson, G. K. H. Madsen, and P. ErhartJournal of Physical Chemistry C 128, 1709 (2024)
Understanding correlations in BaZrO3: Structure and dynamics on the nano-scale Permalink
E. Fransson, P. Rosander, P. Erhart, and G. WahnströmChemistry of Materials 36, 514 (2024)
GPAW: open Python package for electronic-structure calculations Permalink
J. J. Mortensen, A. H. Larsen, M. Kuisma, A. V. Ivanov, A. Taghizadeh, A. Peterson, A. Haldar, A. O. Dohn, C. Schäfer, E. Ö. Jónsson, E. D. Hermes, F. A. Nilsson, G. Kastlunger, G. Levi, H. Jónsson, H. Häkkinen, J. Fojt, J. Kangsabanik, J. Sødequist, J. Lehtomäki, J. Heske, J. Enkovaara, K. T. Winther, M. Dulak, M. M. Melander, M. Ovesen, M. Louhivuori, M. Walter, M. Gjerding, O. Lopez-Acevedo, P. Erhart, R. Warmbier, R. Würdemann, S. Kaappa, S. Latini, T. M. Boland, T. Bligaard, T. Skovhus, T. Susi, T. Maxson, T. P. Rossi, X. Chen, Y. L. A. Schmerwitz, J. Schiøtz, T. Olsen, K. W. Jacobsen, and K. S. ThygesenJournal of Chemical Physics 160, 092503 (2024)
2023
Tuning the through-plane lattice thermal conductivity in van-der-Waals structures through rotational (dis)ordering Permalink
F. Eriksson, E. Fransson, C. Linderälv, Z. Fan, and P. ErhartACS Nano 17, 25565 (2023)
Accelerating Plasmonic Hydrogen Sensors for Inert Gas Environments by Transformer-Based Deep Learning Permalink
V. Martvall, H. K. Moberg, A. Theodoridis, D. Tomeček, P. Ekborg-Tanner, S. Nilsson, G. Volpe, P. Erhart, and C. LanghammerarXiv:2312.15372 (2023)
General-purpose machine-learned potential for 16 elemental metals and their alloys Permalink
K. Song, R. Zhao, J. Liu, Y. Wang, E. Lindgren, Y. Wang, S. Chen, K. Xu, T. Liang, P. Ying, N. Xu, Z. Zhao, J. Shi, J. Wang, S. Lyu, Z. Zeng, S. Liang, H. Dong, L. Sun, Y. Chen, Z. Zhang, W. Guo, P. Qian, J. Sun, P. Erhart, T. Ala-Nissila, Y. Su, and Z. FanarXiv:2311.04732 (2023)
The Fermi Energy as Common Parameter to Describe Charge Compensation Mechanisms: A Path to Fermi Level Engineering of Oxide Electroceramics Permalink
A. Klein, K. Albe, N. Bein, O. Clemens, K. A. Creutz, P. Erhart, M. Frericks, E. Ghorbani, J. P. Hofmann, B. Huang, B. Kaiser, U. Kolb, J. Koruza, C. Kübel, K. N. S. Lohaus, J. Rödel, J. Rohrer, W. Rheinheimer, R. A. Souza, V. Streibel, A. Weidenkaff, M. Widenmeyer, B. Xu, and H. ZhangJournal of Electroceramics 51, 147 (2023)
Revealing the free energy landscape of halide perovskites: Metastability and transition characters in CsPbBr3 and MAPbI3 Permalink
E. Fransson, J. M. Rahm, J. Wiktor, and P. ErhartChemistry of Materials 35, 8229 (2023)
Phase transitions in inorganic halide perovskites from machine-learned potentials Permalink
E. Fransson, J. Wiktor, and P. ErhartJournal of Physical Chemistry C 127, 13773 (2023)
Limits of the phonon quasi-particle picture at the cubic-to-tetragonal phase transition in halide perovskites Permalink
E. Fransson, P. Rosander, F. Eriksson, J. M. Rahm, T. Tadano, and P. ErhartCommunications Physics 6, 173 (2023)
Small-angle scattering tensor tomography algorithm for robust reconstruction of complex textures Permalink
L. C. Nielsen, P. Erhart, M. Guizar-Sicairos, and M. LiebiActa Crystallographica A79, 515 (2023)
Quantifying Dynamic Tilting in Halide Perovskites: Chemical Trends and Local Correlations Permalink
J. Wiktor, E. Fransson, D. Kubicki, and P. ErhartChemistry of Materials 35, 6737 (2023)
Electrostatic Boundary Conditions and (Electro)Chemical Interface Stability Permalink
B. Huang, P. Erhart, T. Yang, and A. KleinAdvanced Materials Interfaces 10, 2300332 (2023)
2022
The Wulff construction goes low-symmetry Permalink
P. Erhart and J. M. RahmNature Materials 22, 941 (2022)
The moiré potential in twisted transition metal dichalcogenide bilayers Permalink
C. Linderälv, J. Hagel, S. Brem, E. Malic, and P. ErhartarXiv:2205.15616 (2022)
Hot-carrier transfer across a nanoparticle-molecule junction: The importance of orbital hybridization and level alignment Permalink
J. Fojt, T. P. Rossi, M. Kuisma, and P. ErhartNano Letters 22, 8786 (2022)
High-throughput characterization of transition metal dichalcogenide alloys: Thermodynamic stability and electronic band alignment Permalink
C. Linderälv, J. M. Rahm, and P. ErhartChemistry of Materials 34, 9364 (2022)
GPUMD: A package for constructing accurate machine-learned potentials and performing highly efficient atomistic simulations Permalink
Z. Fan, Y. Wang, P. Ying, K. Song, J. Wang, Y. Wang, Z. Zeng, K. Xu, E. Lindgren, J. M. Rahm, A. J. Gabourie, J. Liu, H. Dong, J. Wu, Y. Chen, Z. Zhong, J. Sun, P. Erhart, Y. Su, and T. Ala-NissilaJournal of Chemical Physics 157, 114801 (2022)
Self-consistent calculations of charge self-trapping energies: A comparative study of polaron formation and migration in PbTiO3 Permalink
E. Ghorbani, L. Villa, P. Erhart, A. Klein, and K. AlbePhysical Review Materials 6, 30984 (2022)
Computational Design of Alloy Nanostructures for Optical Sensing of Hydrogen Permalink
P. Ekborg-Tanner, J. M. Rahm, V. Rosendal, M. Bancerek, T. P. Rossi, T. J. Antosiewicz, and P. ErhartACS Applied Nano Materials 5, 10225 (2022)
Ultrastrong Coupling of a Single Molecule to a Plasmonic Nanocavity: A First-Principles Study Permalink
M. Kuisma, B. Rousseaux, K. M. Czajkowski, T. P. Rossi, T. Shegai, P. Erhart, and T. J. AntosiewiczACS Photonics 9, 1065 (2022)
Quantitative predictions of thermodynamic hysteresis: Temperature-dependent character of the phase transition in Pd–H Permalink
J. M. Rahm, J. Löfgren, and P. ErhartActa Materialia 227, 117697 (2022)
2021
Strategic optimization of the electronic transport properties of pseudo-ternary clathrates Permalink
J. Brorsson, A. E. C. Palmqvist, and P. ErhartAdvanced Electronic Materials 8, 202100756 (2021)
Storing energy with molecular photoisomers Permalink
Z. Wang, P. Erhart, T. Li, Z. Zhang, D. Sampedro, Z. Hu, H. A. Wegner, O. Brummel, J. Libuda, M. B. Nielsen, and K. Moth-PoulsenJoule 5, 3116 (2021)
Investigating the Chemical Ordering in Quaternary Clathrate Ba8AlxGa16-xGe30 Permalink
Y. Zhang, J. Brorsson, T. Kamiyama, T. Saito, P. Erhart, and A. E. C. PalmqvistInorganic Chemistry 60, 16977 (2021)
Efficient calculation of the lattice thermal conductivity by atomistic simulations with ab-initio accuracy Permalink
J. Brorsson, A. Hashemi, Z. Fan, E. Fransson, F. Eriksson, T. Ala-Nissila, A. V. Krasheninnikov, H. Komsa, and P. ErhartAdvanced Theory and Simulations 4, 2100217 (2021)
Extremely anisotropic van der Waals thermal conductors Permalink
S. E. Kim, F. Mujid, A. Rai, F. Eriksson, J. Suh, P. Poddar, A. Ray, C. Park, E. Fransson, Y. Zhong, D. A. Muller, P. Erhart, D. G. Cahill, and J. ParkNature 597, 660 (2021)
Exciton landscape in van der Waals heterostructures Permalink
J. Hagel, S. Brem, C. Linderälv, P. Erhart, and E. MalicPhysical Review Research 3, 18063 (2021)
First-principles study of order-disorder transitions in pseudo-binary clathrates Permalink
J. Brorsson, A. E. C. Palmqvist, and P. ErhartJournal of Physical Chemistry C 125, 22817 (2021)
Vitrification of octonary perylene mixtures with ultralow fragility Permalink
S. Hultmark, A. Cravcenco, K. Kushwaha, S. Mallick, P. Erhart, K. Börjesson, and C. MüllerScience Advances 7, eabi4659 (2021)
Hydrogen-driven Surface Segregation in Pd-alloys from Atomic Scale Simulations Permalink
P. Ekborg-Tanner and P. ErhartJournal of Physical Chemistry C 125, 17248 (2021)
Order–Disorder Transition in Inorganic Clathrates Controls Electrical Transport Properties Permalink
J. Brorsson, Y. Zhang, A. E. C. Palmqvist, and P. ErhartChemistry of Materials 33, 4500 (2021)
A tale of two phase diagrams: Interplay of ordering and hydrogen uptake in Pd-Au-H Permalink
J. M. Rahm, J. Löfgren, E. Fransson, and P. ErhartActa Materialia 211, 116893 (2021)
Vibrational signatures for the identification of single-photon emitters in hexagonal boron nitride Permalink
C. Linderälv, W. Wieczorek, and P. ErhartPhysical Review B 103, 115421 (2021)
Surface Functionalization of 2D MXenes: Trends in Distribution, Composition, and Electronic Properties Permalink
R. Ibragimova, P. Erhart, P. Rinke, and H. KomsaJournal of Physical Chemistry Letters 12, 2377 (2021)
Photoluminescence line shapes for color centers in silicon carbide from density functional theory calculations Permalink
A. Hashemi, C. Linderälv, A. V. Krasheninnikov, T. Ala-Nissilä, P. Erhart, and H. KomsaPhysical Review B 103, 125203 (2021)
Modeling of vibrational and configurational degrees of freedom in hexagonal and cubic tungsten carbide at high temperatures Permalink
M. Gren, E. Fransson, M. Ångqvist, P. Erhart, and G. WahnströmPhysical Review Materials 5, 033804 (2021)
To every rule there is an exception: A rational extension of Loewenstein’s rule Permalink
M. Fant, M. Ångqvist, A. Hellman, and P. ErhartAngewandte Chemie - International Edition 60, 5132 (2021)
Relating Atomic Energy, Radius and Electronegativity Through Compression Permalink
M. Rahm, P. Erhart, and R. CammiChemical Sciences 12, 2397 (2021)
Luminescence quenching via deep defect states: A recombination pathway via oxygen vacancies in Ce-doped YAG Permalink
C. Linderälv, D. Åberg, and P. ErhartChemistry of Materials 33, 73 (2021)
Dynasor - A tool for extracting dynamical structure factors and current correlation functions from molecular dynamics simulations Permalink
E. Fransson, M. Slabanja, P. Erhart, and G. WahnströmAdvanced Theory and Simulations 4, 2000240 (2021)
Dipolar coupling of nanoparticle-molecule assemblies: An efficient approach for studying strong coupling Permalink
J. Fojt, T. P. Rossi, T. J. Antosiewicz, M. Kuisma, and P. ErhartJournal of Chemical Physics 154, 094109 (2021)
2020
Small Electron Polarons in CsPbBr3: Competition between Electron Localization and Delocalization Permalink
N. Österbacka, P. Erhart, S. Falletta, A. Pasquarello, and J. WiktorChemistry of Materials 32, 8393 (2020)
Non-bonded Radii of the Atoms Under Compression Permalink
M. Rahm, M. Ångqvist, J. M. Rahm, P. Erhart, and R. CammiChemPhysChem 21, 2441 (2020)
Tunable Phases of Moiré Excitons in van der Waals Heterostructures Permalink
S. Brem, C. Linderälv, P. Erhart, and E. MalicNano Letters 20, 8534 (2020)
Hot-Carrier Generation in Plasmonic Nanoparticles: The Importance of Atomic Structure Permalink
T. P. Rossi, P. Erhart, and M. KuismaACS Nano 14, 9963 (2020)
Efficient construction of linear models in materials modeling and applications to force constant expansions Permalink
E. Fransson, F. Eriksson, and P. Erhartnpj Computational Materials 6, 135 (2020)
Defects from phonons: Atomic transport by concerted motion in simple crystalline metals Permalink
E. Fransson and P. ErhartActa Materialia 196, 770 (2020)
A Library of Late Transition Metal Alloy Dielectric Functions for Nanophotonic Applications Permalink
J. M. Rahm, C. Tiburski, T. P. Rossi, F. A. A. Nugroho, S. Nilsson, C. Langhammer, and P. ErhartAdvanced Functional Materials 30, 2002122 (2020)
A Computational Assessment of the Efficacy of Halides as Shape-Directing Agents in Nanoparticle Growth Permalink
J. Löfgren, J. M. Rahm, J. Brorsson, and P. ErhartPhysical Review Materials 4, 096001 (2020)
Local vibrational modes of Si vacancy spin qubits in SiC Permalink
Z. Shang, A. Hashemi, Y. Berencén, H. Komsa, P. Erhart, S. Zhou, M. Helm, A. V. Krasheninnikov, and G. V. AstakhovPhysical Review B 101, 144109 (2020)
Understanding Interactions Driving the Template-Directed Self-Assembly of Colloidal Nanoparticles at Surfaces Permalink
J. Eklöf-Österberg, J. Löfgren, P. Erhart, and K. Moth-PoulsenJournal of Physical Chemistry C 124, 4660 (2020)
WulffPack: A Python package for Wulff constructions Permalink
J. M. Rahm and P. ErhartJournal of Open Source Software 5, 1944 (2020)
Optimizing photon upconversion by decoupling excimer formation and triplet triplet annihilation Permalink
C. Ye, V. Gray, K. Kushwaha, S. K. Singh, P. Erhart, and K. BörjessonPhysical Chemistry Chemical Physics 22, 1715 (2020)
2019
Influence of Phase Separation and Spinodal Decomposition on Microstructure of Mg2Si1–xSnx Alloys Permalink
A. Sizov, H. Reardon, B. B. Iversen, P. Erhart, and A. E. C. PalmqvistCrystal Growth & Design 19, 4927 (2019)
Energy level alignment of Cu(In,Ga)(S,Se)2 absorber compounds with In2S3, NaIn5S8, and CuIn5S8 buffer materials Permalink
E. Ghorbani, P. Erhart, and K. AlbePhysical Review Materials 3, 31489 (2019)
Thermal conductivity in intermetallic clathrates: A first-principles perspective Permalink
D. O. Lindroth, J. Brorsson, E. Fransson, F. Eriksson, A. Palmqvist, and P. ErhartPhysical Review B 100, 19078 (2019)
Vibrationally induced color shift tuning of photoluminescence in Ce3+-doped garnet phosphors Permalink
Y. Lin, P. Erhart, and M. KarlssonJournal of Materials Chemistry C 7, 12926 (2019)
Effect of local chemistry and structure on thermal transport in doped GaAs Permalink
A. Kundu, F. Otte, J. Carrete, P. Erhart, W. Li, N. Mingo, and G. K. H. MadsenPhysical Review Materials 3, 094602 (2019)
icet - A Python library for constructing and sampling alloy cluster expansions Permalink
M. Ångqvist, W. A. Muñoz, J. M. Rahm, E. Fransson, C. Durniak, P. Rozyczko, T. H. Rod, and P. ErhartAdvanced Theory and Simulations 2, 1900015 (2019)
Structurally driven asymmetric miscibility in the phase diagram of W–Ti Permalink
M. Ångqvist, J. M. Rahm, L. Gharaee, and P. ErhartPhysical Review Materials 3, 30597 (2019)
Strong plasmon-molecule coupling at the nanoscale revealed by first-principles modeling Permalink
T. P. Rossi, T. Shegai, P. Erhart, and T. J. AntosiewiczNature Communications 10, 3336 (2019)
Solvent Effects on the Absorption Profile, Kinetic Stability, and Photoisomerization Process of the Norbornadiene-Quadricyclanes System Permalink
M. Quant, A. Hamrin, A. Lennartson, P. Erhart, and K. Moth-PoulsenJournal of Physical Chemistry C 123, 7081 (2019)
New insights on the nature of impurity levels in V-doped In2S3: why is it impossible to obtain a metallic intermediate band? Permalink
E. Ghorbani, P. Erhart, and K. AlbeJournal of Materials Chemistry A 7, 7745 (2019)
Direct hot-carrier transfer in plasmonic catalysis Permalink
P. V. Kumar, T. P. Rossi, M. Kuisma, P. Erhart, and D. J. NorrisFaraday Discussions 214, 189 (2019)
The hiphive package for the extraction of high-order force constants by machine learning Permalink
F. Eriksson, E. Fransson, and P. ErhartAdvanced Theory and Simulations 2, 1800184 (2019)
Plasmon-Induced Direct Hot-Carrier Transfer at Metal-Acceptor Interfaces Permalink
P. V. Kumar, T. P. Rossi, D. Marti-Dafcik, D. Reichmuth, M. Kuisma, P. Erhart, M. J. Puska, and D. J. NorrisACS Nano 13, 3188 (2019)
Interlayer exciton dynamics in van der Waals heterostructures Permalink
S. Ovesen, S. Brem, C. Linderälv, M. Kuisma, P. Erhart, M. Selig, and E. MalicCommunications Physics 2, 23 (2019)
A Record Chromophore Density in High-Entropy Liquids of Two Low-Melting Perylenes: A New Strategy for Liquid Chromophores Permalink
K. Kushwaha, L. Yu, K. Stranius, S. K. Singh, S. Hultmark, M. N. Iqbal, L. Eriksson, E. Johnston, P. Erhart, C. Müller, and K. BörjessonAdvanced Science 6, 1801650 (2019)
Dithiafulvene derivatized donor-acceptor norbornadienes with redshifted absorption Permalink
M. Mansø, M. D. Kilde, S. K. Singh, P. Erhart, K. Moth-Poulsen, and M. Brøndsted NielsenPhysical Chemistry Chemical Physics 21, 3092 (2019)
2018
Understanding Chemical Ordering in Bimetallic Nanoparticles from Atomic Scale Simulations: The Competition between Bulk, Surface and Strain Permalink
J. M. Rahm and P. ErhartJournal of Physical Chemistry C 122, 28439 (2018)
Balancing Scattering Channels: A Panoscopic Approach toward Zero Temperature Coefficient of Resistance Using High-Entropy Alloys Permalink
S. Shafeie, S. Guo, P. Erhart, Q. Hu, and A. PalmqvistAdvanced Materials 31, 1805392 (2018)
Impact of strain on the excitonic linewidth in transition metal dichalcogenides Permalink
Z. Khatibi, M. Feierabend, M. Selig, S. Brem, C. Linderälv, P. Erhart, and E. Malic2D Materials 6, 6669 (2018)
Electric-field-controlled reversible order-disorder switching of a metal tip surface Permalink
L. de Knoop, M. J. Kuisma, J. Löfgren, K. Lodewijks, M. Thuvander, P. Erhart, A. Dmitriev, and E. OlssonPhysical Review Materials 2, 085006 (2018)
Norbornadiene-based photoswitches with exceptional combination of solar spectrum match and long term energy storage Permalink
M. Jevric, A. U. Petersen, M. Mansø, S. K. Singh, Z. Wang, Ambra, C. Sumby, M. Brøndsted Nielsen, K. Börjesson, P. Erhart, and K. Moth-PoulsenChemistry - A European Journal 24, 12767 (2018)
Molecular solar thermal energy storage in photoswitch oligomers increases energy densities and storage times Permalink
M. Mansø, A. U. Petersen, Z. Wang, P. Erhart, M. Brøndsted Nielsen, and K. Moth-PoulsenNature Communications 9, 1945 (2018)
Inverted valley polarization in optically excited transition metal dichalcogenides Permalink
G. Berghäuser, I. Bernal-Villamil, R. Schmidt, R. Schneider, I. Niehues, P. Erhart, S. Michaelis de Vasconcellos, R. Bratschitsch, A. Knorr, and E. MalicNature Communications 9, 971 (2018)
Understanding the Interactions between Vibrational Modes and Excited State Relaxation in Y3-xCexAl5O12: Design Principles for Phosphors Based on 5d-4f Transitions Permalink
Y. Lin, P. Erhart, M. Bettinelli, N. C. George, S. F. Parker, and M. KarlssonChemistry of Materials 30, 1865 (2018)
Exciton broadening and band renormalization due to Dexter-like intervalley coupling Permalink
I. Bernal-Villamil, G. Berghäuser, M. Selig, I. Niehues, R. Schmidt, R. Schneider, P. Tonndorf, P. Erhart, S. M. de Vasconcellos, R. Bratschitsch, A. Knorr, and E. Malic2D Materials 5, 10761 (2018)
A Unifying Perspective on Oxygen Vacancies in Wide Band Gap Oxides Permalink
C. Linderälv, A. Lindman, and P. ErhartJournal of Physical Chemistry Letters 9, 222 (2018)
Liquid Norbornadiene Photoswitches for Solar Energy Storage Permalink
A. Dreos, Z. Wang, J. Udmark, A. Ström, P. Erhart, K. Börjesson, M. Brøndsted Nielsen, and K. Moth-PoulsenAdvanced Energy Materials 8, 1703401 (2018)
2017
Mechanism of Re precipitation in irradiated W-Re alloys from kinetic Monte Carlo simulations Permalink
C. Huang, L. Gharaee, Y. Zhao, P. Erhart, and J. MarianPhysical Review B 96, 094108 (2017)
Kohn-Sham decomposition in real-time time-dependent density-functional theory: An efficient tool for analyzing plasmonic excitations Permalink
T. P. Rossi, M. Kuisma, M. J. Puska, R. M. Nieminen, and P. ErhartJournal of Chemical Theory and Computation 13, 4779 (2017)
Understanding chemical ordering in intermetallic clathrates from atomic scale simulations Permalink
M. Ångqvist and P. ErhartChemistry of Materials 29, 7554 (2017)
Beyond Magic Numbers: Atomic Scale Equilibrium Nanoparticle Shapes for Any Size Permalink
J. M. Rahm and P. ErhartNano Letters 17, 5775 (2017)
libvdwxc: A library for exchange-correlation functionals in the vdW-DF family Permalink
A. H. Larsen, M. Kuisma, J. Löfgren, Y. Pouillon, P. Erhart, and P. HyldgaardModelling and Simulation in Materials Science and Engineering 25, 27140 (2017)
Atomicrex - a general purpose tool for the construction of atomic interaction models Permalink
A. Stukowski, E. Fransson, M. Mock, and P. ErhartModelling and Simulation in Materials Science and Engineering 25, 23043 (2017)
Loss channels in triplet-triplet annihilation photon upconversion: importance of annihilator singlet and triplet surface shapes Permalink
V. Gray, A. Dreos, P. Erhart, B. Albinsson, K. Moth-Poulsen, and M. AbrahamssonPhysical Chemistry Chemical Physics 19, 10931 (2017)
Finite-temperature properties of nonmagnetic transition metals: Comparison of the performance of constraint-based semilocal and nonlocal functionals Permalink
L. Gharaee, P. Erhart, and P. HyldgaardPhysical Review B 95, 085147 (2017)
2016
Excitons in scintillator materials: Optical properties and electron-energy loss spectra of NaI, LaBr3, BaI2, and SrI2 Permalink
A. Schleife, X. Zhang, Q. Li, P. Erhart, and D. ÅbergJournal of Materials Research 32, 56 (2016)
Thermal transport in van der Waals solids from first-principles calculations Permalink
D. O. Lindroth and P. ErhartPhysical Review B 94, 115205 (2016)
Optimization of the Thermoelectric Power Factor: Coupling between Chemical Order and Transport Properties Permalink
M. Ångqvist, D. O. Lindroth, and P. ErhartChemistry of Materials 28, 6877 (2016)
Polaronic contributions to oxidation and hole conductivity in acceptor-doped BaZrO3 Permalink
A. Lindman, P. Erhart, and G. WahnströmPhysical Review B 94, 31364 (2016)
Low Molecular Weight Norbornadiene Derivatives for Molecular Solar-Thermal Energy Storage Permalink
M. Quant, A. Lennartson, A. Dreos, M. Kuisma, P. Erhart, K. Börjesson, and K. Moth-PoulsenChemistry - A European Journal 22, 13265 (2016)
Ab initio prediction of fast non-equilibrium transport of nascent polarons in SrI2: a key to high-performance scintillation Permalink
F. Zhou, B. Sadigh, P. Erhart, and D. Åbergnpj Computational Materials 2, 16022 (2016)
The role of interstitial binding in radiation induced segregation in W-Re alloys Permalink
L. Gharaee, J. Marian, and P. ErhartJournal of Applied Physics 120, 025901 (2016)
Optimization of Norbornadiene Compounds for Solar Thermal Storage by First-Principles Calculations Permalink
M. J. Kuisma, A. M. Lundin, K. Moth-Poulsen, P. Hyldgaard, and P. ErhartChemSusChem 9, 1786 (2016)
Understanding the Phase Diagram of Self-Assembled Monolayers of Alkanethiolates on Gold Permalink
J. Löfgren, H. Grönbeck, K. Moth-Poulsen, and P. ErhartJournal of Physical Chemistry C 120, 12059 (2016)
A Comparative Ab-Initio Study of Substituted Norbornadiene-Quadricyclane Compounds for Solar Thermal Storage Permalink
M. J. Kuisma, A. M. Lundin, K. Moth-Poulsen, P. Hyldgaard, and P. ErhartJournal of Physical Chemistry C 120, 3635 (2016)
2015
High-entropy alloys as high-temperature thermoelectric materials Permalink
S. Shafeie, S. Guo, Q. Hu, H. Fahlquist, P. Erhart, and A. PalmqvistJournal of Applied Physics 118, 184905 (2015)
Reversible metal-insulator transition of Ar-irradiated LaAlO3/SrTiO3 interfaces Permalink
P. P. Aurino, A. Kalabukhov, N. Tuzla, E. Olsson, A. Klein, P. Erhart, Y. A. Boikov, I. T. Serenkov, V. I. Sakharov, T. Claeson, and D. WinklerPhysical Review B 92, 155130 (2015)
High-Entropy Mixtures of Pristine Fullerenes for Solution-Processed Transistors and Solar Cells Permalink
A. D. de Zerio Mendaza, A. Melianas, S. Rossbauer, O. Bäcke, L. Nordstierna, P. Erhart, E. Olsson, T. D. Anthopoulos, O. Inganäs, and C. MüllerAdvanced Materials 27, 7325 (2015)
Variational polaron self-interaction-corrected total-energy functional for charge excitations in insulators Permalink
B. Sadigh, P. Erhart, and D. ÅbergPhysical Review B 92, 31362 (2015)
Microscopic Origin of Thermal Conductivity Reduction in Disordered van der Waals Solids Permalink
P. Erhart, P. Hyldgaard, and D. O. LindrothChemistry of Materials 27, 5511 (2015)
Implications of the band gap problem on oxidation and hydration in acceptor-doped barium zirconate Permalink
A. Lindman, P. Erhart, and G. WahnströmPhysical Review B 91, 245114 (2015)
First-principles study of codoping in lanthanum bromide Permalink
P. Erhart, B. Sadigh, A. Schleife, and D. ÅbergPhysical Review B 91, 165206 (2015)
Dopants and dopant-vacancy complexes in tetragonal lead titanate: A systematic first principles study Permalink
P. Erhart and K. AlbeComputational Materials Science 103, 224 (2015)
A first-principles investigation of interstitial defects in dilute tungsten alloys Permalink
L. Gharaee and P. ErhartJournal of Nuclear Materials 467, 448 (2015)
2014
Anisotropic growth of gold nanoparticles using cationic gemini surfactants: effects of structure variations in head and tail groups Permalink
T. Jain, A. R. Tehrani-Bagha, H. Shekhar, R. Crawford, E. Johnson, K. Nørgaard, K. Holmberg, P. Erhart, and K. Moth-PoulsenJournal of Materials Chemistry C 2, 994 (2014)
Efficacy of the DFT+U formalism for modeling hole polarons in perovskite oxides Permalink
P. Erhart, A. Klein, D. Åberg, and B. SadighPhysical Review B 90, 14980 (2014)
Origin of resolution enhancement by co-doping of scintillators: Insight from electronic structure calculations Permalink
D. Åberg, B. Sadigh, A. Schleife, and P. ErhartApplied Physics Letters 104, 211908 (2014)
Surface potential at a ferroelectric grain due to asymmetric screening of depolarization fields Permalink
Y. A. Genenko, O. Hirsch, and P. ErhartJournal of Applied Physics 115, 104102 (2014)
Molecular dynamics simulations of shock-induced plasticity in tantalum Permalink
D. Tramontina, P. Erhart, T. Germann, J. Hawreliak, A. Higginbotham, N. Park, R. Ravelo, A. Stukowski, M. Suggit, Y. Tang, J. Wark, and E. BringaHigh Energy Density Physics 10, 9 (2014)
Intrinsic energy band alignment of functional oxides Permalink
S. Li, F. Chen, R. Schafranek, T. Bayer, K. Rachut, A. Fuchs, S. Siol, M. Weidner, V. Pfeifer, J. Morasch, C. Ghinea, E. Arveux, R. Günzler, J. Gassmann, C. Körber, Y. Gassenbauer, F. Säuberlich, G. V. Rao, S. Payan, M. Maglione, C. Chirila, L. Pintilie, L. Jia, K. Ellmer, M. Naderer, K. Reichmann, U. Böttger, R. Frunza, H. Uršič, B. Malič, W. Wu, P. Erhart, and A. Kleinphysica status solidi - rapid research letters 8, 571 (2014)
Quasiparticle spectra, absorption spectra, and excitonic properties of NaI and SrI2 from many-body perturbation theory Permalink
P. Erhart, A. Schleife, B. Sadigh, and D. ÅbergPhysical Review B 89, 31322 (2014)
2013
Energy Band Alignment between Anatase and Rutile TiO2 Permalink
V. Pfeifer, P. Erhart, S. Li, K. Rachut, J. Morasch, J. Brötz, P. Reckers, T. Mayer, S. Rühle, A. Zaban, I. Mora Seró, J. Bisquert, W. Jaegermann, and A. KleinJournal of Physical Chemistry Letters 4, 4182 (2013)
Molecular dynamics simulations of shock-induced deformation twinning of a body-centered-cubic metal Permalink
A. Higginbotham, M. J. Suggit, E. M. Bringa, P. Erhart, J. A. Hawreliak, G. Mogni, N. Park, B. A. Remington, and J. S. WarkPhysical Review B 88, 104105 (2013)
Thermodynamic and mechanical properties of copper precipitates in α-iron from atomistic simulations Permalink
P. Erhart, J. Marian, and B. SadighPhysical Review B 88, 10318 (2013)
Low-Temperature Criticality of Martensitic Transformations of Cu Nanoprecipitates in α-Fe Permalink
P. Erhart and B. SadighPhysical Review Letters 111, 11201 (2013)
Formation and switching of defect dipoles in acceptor-doped lead titanate: A kinetic model based on first-principles calculations Permalink
P. Erhart, P. Träskelin, and K. AlbePhysical Review B 88, 10311 (2013)
Contributions of point defects, chemical disorder, and thermal vibrations to electronic properties of Cd1-xZnxTe alloys Permalink
D. Åberg, P. Erhart, and V. LordiPhysical Review B 88, 19073 (2013)
2012
Calculations of excess free energies of precipitates via direct thermodynamic integration across phase boundaries Permalink
B. Sadigh and P. ErhartPhysical Review B 86, 134204 (2012)
Scalable parallel Monte Carlo algorithm for atomistic simulations of precipitation in alloys Permalink
B. Sadigh, P. Erhart, A. Stukowski, A. Caro, E. Martinez, and L. Zepeda-RuizPhysical Review B 85, 184203 (2012)
Electronic structure of LaBr3 from quasiparticle self-consistent GW calculations Permalink
D. Åberg, B. Sadigh, and P. ErhartPhysical Review B 85, 125134 (2012)
A first-principles study of helium storage in oxides and at oxide-iron interfaces Permalink
P. ErhartJournal of Applied Physics 111, 113502 (2012)
Potential barrier at the ferroelectric grain boundary due to asymmetric screening of depolarization fields Permalink
Y. A. Genenko, O. Hirsch, and P. ErhartApplications of Ferroelectrics held jointly with 2012 European Conference on the Applications of Polar Dielectrics and 2012 International Symposium Piezoresponse Force Microscopy and Nanoscale Phenomena in Polar Materials (ISAF/ECAPD/PFM), 2012 International Symposium (2012)
2011
Batteryless Chemical Detection with Semiconductor Nanowires Permalink
X. Wang, Y. Wang, D. Aberg, P. Erhart, N. Misra, A. Noy, A. Hamza, and J. YangAdvanced Materials 23, 117 (2011)
First-Principles Calculations of the Urbach Tail in the Optical Absorption Spectra of Silica Glass Permalink
B. Sadigh, P. Erhart, D. Åberg, A. Trave, E. Schwegler, and J. BudePhysical Review Letters 106, 12033 (2011)
Calculation of the substitutional fraction of ion-implanted He in an α-Fe target Permalink
P. Erhart and J. MarianJournal of Nuclear Materials 414, 426 (2011)
2010
Pressure-induced phase transition in the electronic structure of palladium nitride Permalink
D. Åberg, P. Erhart, J. Crowhurst, J. M. Zaug, A. F. Goncharov, and B. SadighPhysical Review B 82, 104116 (2010)
Theory-guided growth of aluminum antimonide single crystals with optimal properties for radiation detection Permalink
P. Erhart, D. Åberg, B. W. Sturm, K. Wu, and V. LordiApplied Physics Letters 97, 142104 (2010)
Phonon instabilities in uniaxially compressed fcc metals as seen in molecular dynamics simulations Permalink
G. Kimminau, P. Erhart, E. M. Bringa, B. Remington, and J. S. WarkPhysical Review B 81, 092102 (2010)
Extrinsic point defects in aluminum antimonide Permalink
P. Erhart, D. Åberg, and V. LordiPhysical Review B 81, 195216 (2010)
Charge carrier scattering by defects in semiconductors Permalink
V. Lordi, P. Erhart, and D. ÅbergPhysical Review B 81, 235204 (2010)
2009
The influence of short range order on the thermodynamics of Fe-Cr alloys Permalink
G. Bonny, P. Erhart, A. Caro, R. C. Pasianot, L. Malerba, and M. CaroModelling and Simulation in Materials Science and Engineering 17, 10758 (2009)
Interatomic potentials for the Be-C-H system Permalink
C. Björkas, N. Juslin, H. Timko, K. Vörtler, K. Nordlund, K. Henriksson, and P. ErhartJournal of Physics: Condensed Matter 21, 445002 (2009)
Geometry, electronic structure and thermodynamic stability of intrinsic point defects in indium oxide Permalink
P. Agoston, P. Erhart, A. Klein, and K. AlbeJournal of Physics: Condensed Matter 21, 455801 (2009)
Efficient implementation of the concentration-dependent embedded atom method for molecular dynamics and Monte-Carlo simulations Permalink
A. Stukowski, B. Sadigh, P. Erhart, and A. CaroModelling and Simulation in Materials Science and Engineering 17, 31237 (2009)
Composition-dependent interatomic potentials: A systematic approach to modelling multicomponent alloys Permalink
B. Sadigh, P. Erhart, A. Stukowski, and A. CaroPhilosophical Magazine 89, 3371 (2009)
2008
Short-range order and precipitation in Fe-rich Fe-Cr alloys Permalink
P. Erhart, A. Caro, M. Serrano de Caro, and B. SadighPhysical Review B 77, 134206 (2008)
Molecular dynamics simulations of shock compression of nickel: From monocrystals to nanocrystals Permalink
H. N. Jarmakani, E. M. Bringa, P. Erhart, B. A. Remington, Y. M. Wang, N. Q. Vo, and M. A. MeyersActa Materialia 56, 5584 (2008)
Modeling the electrical conductivity in BaTiO3 on the basis of first-principles calculations Permalink
P. Erhart and K. AlbeJournal of Applied Physics 104, 18637 (2008)
Intrinsic point defects in aluminum antimonide Permalink
D. Åberg, P. Erhart, A. J. Williamson, and V. LordiPhysical Review B 77, 165206 (2008)
Defect-dipole formation in copper-doped PbTiO3 ferroelectrics Permalink
R. Eichel, P. Erhart, P. Träskelin, K. Albe, H. Kungl, and M. J. HoffmannPhysical Review Letters 100, 095504 (2008)
Are there stable long-range ordered Fe1-xCrx compounds? Permalink
P. Erhart, B. Sadigh, and A. CaroApplied Physics Letters 92, 141904 (2008)
2007
Thermodynamics of mono- and di-vacancies in barium titanate Permalink
P. Erhart and K. AlbeJournal of Applied Physics 102, 084111 (2007)
Thermodynamics of L10 ordering in FePt nanoparticles studied by Monte Carlo simulations based on an analytic bond-order potential Permalink
M. Müller, P. Erhart, and K. AlbePhysical Review B 76, 155412 (2007)
Molecular dynamics simulations of hydrogen bombardment of tungsten carbide surfaces Permalink
P. Träskelin, N. Juslin, P. Erhart, and K. NordlundPhysical Review B 75, 174113 (2007)
First principles calculation of point defects and mobility degradation in bulk AlSb for radiation detection application Permalink
V. Lordi, D. Åberg, P. Erhart, and K. J. WuProceedings of the SPIE 6706, doi:10.1117/12.739117 (2007)
Band structure of indium oxide: Indirect versus direct band gap Permalink
P. Erhart, A. Klein, R. G. Egdell, and K. AlbePhysical Review B 75, 153205 (2007)
Association of oxygen vacancies with impurity metal ions in lead titanate Permalink
P. Erhart, R. Eichel, P. Träskelin, and K. AlbePhysical Review B 76, 174116 (2007)
Analytic bond-order potential for bcc and fcc iron - comparison with established embedded-atom method potentials Permalink
M. Müller, P. Erhart, and K. AlbeJournal of Physics: Condensed Matter 19, 326220 (2007)
2006
First-principles study of migration mechanisms and diffusion of oxygen in zinc oxide Permalink
P. Erhart and K. AlbePhysical Review B 73, 115207 (2006)
First-principles study of intrinsic point defects in ZnO: role of band structure, volume relaxation and finite size effects Permalink
P. Erhart, K. Albe, and A. KleinPhysical Review B 73, 205203 (2006)
Diffusion of zinc vacancies and interstitials in zinc oxide Permalink
P. Erhart and K. AlbeApplied Physics Letters 88, 201918 (2006)
Analytic bond-order potential for atomistic simulations of zinc oxide Permalink
P. Erhart, N. Juslin, O. Goy, K. Nordlund, R. Müller, and K. AlbeJournal of Physics: Condensed Matter 18, 6585 (2006)
2005
Molecular Dynamics Simulations of Gas Phase Condensation of Silicon Carbide Nanoparticles Permalink
P. Erhart and K. AlbeAdvanced Engineering Materials 10, 937 (2005)
First-principles study of the structure and stability of oxygen defects in zinc oxide Permalink
P. Erhart, A. Klein, and K. AlbePhysical Review B 72, 085213 (2005)
Atomistic modeling of shock-induced void collapse in copper Permalink
L. P. Dávila, P. Erhart, E. M. Bringa, M. A. Meyers, V. A. Lubarda, M. S. Schneider, R. Becker, and M. KumarApplied Physics Letters 86, 161902 (2005)
Atomistic mechanism of shock-induced void collapse in nanoporous metals Permalink
P. Erhart, E. M. Bringa, M. Kumar, and K. AlbePhysical Review B 72, 21572 (2005)
Analytical interatomic potential for modeling nonequilibrium processes in the W-C-H system Permalink
N. Juslin, P. Erhart, P. Träskelin, J. Nord, K. Henriksson, E. Salonen, K. Nordlund, and K. AlbeJournal of Applied Physics 98, 123520 (2005)
Analytical Potential for Atomistic Simulations of Silicon and Silicon Carbide Permalink
P. Erhart and K. AlbePhysical Review B 71, 14985 (2005)
2004
The role of thermostats in modeling vapor phase condensation of silicon nanoparticles Permalink
P. Erhart and K. AlbeApplied Surface Science 226, 12 (2004)
Atomistic shock Hugoniot simulation of single-crystal copper Permalink
E. M. Bringa, J. U. Cazamias, P. Erhart, J. Stölken, N. Tanushev, B. D. Wirth, R. E. Rudd, and M. J. CaturlaJournal of Applied Physics 96, 3793 (2004)
2003
Modelling of compound semiconductors: Analytical bond-order potential for gallium, nitrogen and gallium nitride Permalink
J. Nord, K. Albe, P. Erhart, and K. NordlundJournal of Physics: Condensed Matter 15, 5649 (2003)