Pseudopotentials for high-throughput DFT calculations KF Garrity, JW Bennett, KM Rabe, D Vanderbilt
Computational Materials Science 81, 446, 2013
1527 2013 Reproducibility in density functional theory calculations of solids K Lejaeghere, G Bihlmayer, T Björkman, P Blaha, S Blügel, V Blum, ...
Science 351 (6280), aad3000, 2016
1364 2016 The joint automated repository for various integrated simulations (JARVIS) for data-driven materials design K Choudhary, KF Garrity, ACE Reid, B DeCost, AJ Biacchi, ...
npj computational materials 6 (1), 173, 2020
330 2020 Antiferroelectricity in thin-film ZrO2 from first principles SE Reyes-Lillo, KF Garrity, KM Rabe
Physical Review B 90, 140103(R), 2014
272 2014 Crystalline oxides on silicon JW Reiner, AM Kolpak, Y Segal, KF Garrity, S Ismail‐Beigi, CH Ahn, ...
Advanced Materials 22 (26‐27), 2919-2938, 2010
268 2010 Wannier center sheets in topological insulators M Taherinejad, KF Garrity, D Vanderbilt
Physical Review B 89, 115102, 2014
195 2014 Hexagonal JW Bennett, KF Garrity, KM Rabe, D Vanderbilt
Physical review letters 109 (16), 167602, 2012
160 2012 Chern insulators from heavy atoms on magnetic substrates KF Garrity, D Vanderbilt
Physical review letters 110 (11), 116802, 2013
127 2013 Hyperferroelectrics: Proper Ferroelectrics with Persistent Polarization KF Garrity, KM Rabe, D Vanderbilt
Physical Review Letters 112, 127601, 2014
106 2014 Chemistry of ferroelectric surfaces K Garrity, AM Kolpak, S Ismail‐Beigi, EI Altman
Advanced materials 22 (26‐27), 2969-2973, 2010
105 2010 Ferroelectric surface chemistry: First-principles study of the PbTiO K Garrity, A Kakekhani, A Kolpak, S Ismail-Beigi
Physical Review B—Condensed Matter and Materials Physics 88 (4), 045401, 2013
98 2013 High-throughput density functional perturbation theory and machine learning predictions of infrared, piezoelectric, and dielectric responses K Choudhary, KF Garrity, V Sharma, AJ Biacchi, AR Hight Walker, ...
npj computational materials 6 (1), 64, 2020
93 2020 Distinct magneto-Raman signatures of spin-flip phase transitions in CrI3 A McCreary, TT Mai, FG Utermohlen, JR Simpson, KF Garrity, X Feng, ...
Nature communications 11 (1), 3879, 2020
86 2020 Orthorhombic JW Bennett, KF Garrity, KM Rabe, D Vanderbilt
Physical review letters 110 (1), 017603, 2013
79 2013 Role of strontium in oxide epitaxy on silicon (001) JW Reiner, KF Garrity, FJ Walker, S Ismail-Beigi, CH Ahn
Physical review letters 101 (10), 105503, 2008
73 2008 Data-driven discovery of 3D and 2D thermoelectric materials K Choudhary, KF Garrity, F Tavazza
Journal of Physics: Condensed Matter 32 (47), 475501, 2020
69 2020 Magnon-phonon hybridization in 2D antiferromagnet MnPSe3 TT Mai, KF Garrity, A McCreary, J Argo, JR Simpson, V Doan-Nguyen, ...
Science advances 7 (44), eabj3106, 2021
65 2021 Prediction of Weyl semimetal and antiferromagnetic topological insulator phases in Bi2 MnSe4 S Chowdhury, KF Garrity, F Tavazza
npj Computational Materials 5 (1), 33, 2019
64 2019 L. Paula o, CJ Pickard, W. Poelmans, MIJ Probert, K. Refson, M. Richter, G K Lejaeghere, G Bihlmayer, T Björkman, P Blaha, S Blügel, V Blum, ...
M. Rignanese, S. Saha, M. Sche ler, M. Schlipf, K. Schwarz, S. Sharma, F …, 2016
63 2016 Intertwined Rashba, Dirac, and Weyl fermions in hexagonal hyperferroelectrics D Di Sante, P Barone, A Stroppa, KF Garrity, D Vanderbilt, S Picozzi
Physical review letters 117 (7), 076401, 2016
62 2016