| Pseudopotentials for high-throughput DFT calculations KF Garrity, JW Bennett, KM Rabe, D Vanderbilt Computational Materials Science 81, 446, 2013 | 1469 | 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 | 1307 | 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 | 292 | 2020 |
| 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 | 266 | 2010 |
| Antiferroelectricity in thin-film ZrO2 from first principles SE Reyes-Lillo, KF Garrity, KM Rabe Physical Review B 90, 140103(R), 2014 | 255 | 2014 |
| Wannier center sheets in topological insulators M Taherinejad, KF Garrity, D Vanderbilt Physical Review B 89, 115102, 2014 | 188 | 2014 |
| Hexagonal Semiconductors as Ferroelectrics JW Bennett, KF Garrity, KM Rabe, D Vanderbilt Physical review letters 109 (16), 167602, 2012 | 153 | 2012 |
| Chern insulators from heavy atoms on magnetic substrates KF Garrity, D Vanderbilt Physical review letters 110 (11), 116802, 2013 | 124 | 2013 |
| Chemistry of ferroelectric surfaces K Garrity, AM Kolpak, S Ismail‐Beigi, EI Altman Advanced materials 22 (26‐27), 2969-2973, 2010 | 104 | 2010 |
| Hyperferroelectrics: Proper Ferroelectrics with Persistent Polarization KF Garrity, KM Rabe, D Vanderbilt Physical Review Letters 112, 127601, 2014 | 103 | 2014 |
| Ferroelectric surface chemistry: First-principles study of the PbTiO surface K Garrity, A Kakekhani, A Kolpak, S Ismail-Beigi Physical Review B—Condensed Matter and Materials Physics 88 (4), 045401, 2013 | 96 | 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 | 86 | 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 | 82 | 2020 |
| Orthorhombic Semiconductors as Antiferroelectrics JW Bennett, KF Garrity, KM Rabe, D Vanderbilt Physical review letters 110 (1), 017603, 2013 | 78 | 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 | 72 | 2008 |
| 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 |
| 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 | 62 | 2021 |
| Data-driven discovery of 3D and 2D thermoelectric materials K Choudhary, KF Garrity, F Tavazza Journal of Physics: Condensed Matter 32 (47), 475501, 2020 | 61 | 2020 |
| 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 | 61 | 2016 |
| Prediction of Weyl semimetal and antiferromagnetic topological insulator phases in Bi2MnSe4 S Chowdhury, KF Garrity, F Tavazza npj Computational Materials 5 (1), 33, 2019 | 59 | 2019 |
