2024
- Thomas, J.C., Chen, W., Xiong, Y., Barker, B.A., Zhou, J., Chen, W., Rossi, A., Kelly, N., Yu, Z., Zhou, D., Kumari, S., Barnard, E.S., Robinson, J.A., Terrones, M., Schwartzberg, A., Ogletree, D.F., Rotenberg, E., Noack, M.M., Griffin, S., Raja, A., Strubbe, D., Rignanese, G.M., Weber-Bargioni, A. and Hautier, G., 2024. A substitutional quantum defect in WS2 discovered by high-throughput computational screening and fabricated by site-selective STM manipulation. Nature Communications, 15(1), p.3556.
- Oh, H., Tumanov, N., Ban, V., Li, X., Richter, B., Hudson, M.R., Brown, C.M., Iles, G.N., Wallacher, D., Jorgensen, S.W., , Daemen, L., Balderas-Xicohtencatl, R., Cheng, Y., Ramirez-Cuesta, A.J., Heere, M.,, Posada-Perez, S., Hautier, G., Hirscher, M., Jensen, T.R. and Filinchuk, Y., 2024. Small-pore hydridic frameworks store densely packed hydrogen. Nature Chemistry, pp.1-8.
- Zheng, J., Lin, C., Lin, C., Hautier, G., Guo, R. and Huang, B., 2024. Unravelling ultralow thermal conductivity in perovskite Cs2AgBiBr6: dominant wave-like phonon tunnelling and strong anharmonicity. npj Computational Materials, 10(1), p.30.
- Yuan, Z., Dahliah, D., Hasan, M.R., Kassa, G., Pike, A., Quadir, S., Claes, R., Chandler, C., Xiong, Y., Kyveryga, V., Yox, P., Rignanese, G.M., Dabo, I., Zakutayev, A., Fenning, D.P., Reid, O.G., Bauers, S., Liu, J., Kovnir, K. and Hautier, G., 2024. Discovery of the Zintl-phosphide BaCd2P2 as a long carrier lifetime and stable solar absorber, Joule doi.org/10.1016/j.joule.2024.02.017
- Chen, W., Rignanese, G.M., Liu, J. and Hautier, G., 2024. Native point defects in HgCdTe infrared detector material: Identifying deep centers from first principles. Journal of Applied Physics, 135(11).
- Xiong, Y., Mathew, M., Griffin, S.M., Sipahigil, A. and Hautier, G., 2024. Midgap state requirements for optically active quantum defects. Materials for Quantum Technology, 4(1), p.013001.
- Gao, X., Jiang, E., Pike, A., Lee, E., Wu, M., Wang, H., Somers, S., Li, W., Hautier, G., Baker, I. and Liu, J., 2024. FeMnNiAlCr High-Entropy Alloys with High-Efficiency Surface Oxide Solar Absorbers for Concentrating Solar Power Systems. High Entropy Alloys & Materials, pp.1-13.
- Keller, T., Barbagallo, D., Ghosh, T.K., Sheremetyeva, N., Hautier, G. and Baker, I., 2024. Suppression of anti-phase boundary defects in Mn-Al-Ti permanent magnets. Acta Materialia, 265, p.119646.
2023
- He, J., Alaerts, L., Wang, Y., Trinquet, V., Yoshida, S., Yennawar, H., Sanni, V., Claes, R., Katzbaer, R., Krysko, E., Sarker, S., Schaak, R.E., Rignanese, G.M., Hautier, G., Mao, Z. and Gopalan, V., 2023. Computationally-driven discovery of second harmonic generation in EuBa 3 (B 3 O 6) 3 through inversion symmetry breaking. Optical Materials Express, 13(12), pp.3416-3427.
- Willis, J., Claes, R., Zhou, Q., Giantomassi, M., Rignanese, G.M., Hautier, G. and Scanlon, D.O., 2023. Limits to hole mobility and doping in copper iodide. Chemistry of Materials, 35(21), pp.8995-9006.
- Xiong, Y., Bourgois, C., Sheremetyeva, N., Chen, W., Dahliah, D., Song, H., Zheng, J., Griffin, S.M., Sipahigil, A. and Hautier, G., 2023. High-throughput identification of spin-photon interfaces in silicon. Science Advances, 9(40), p.eadh8617.
- Woods-Robinson, R., Xiong, Y., Shen, J.X., Winner, N., Horton, M.K., Asta, M., Ganose, A.M., Hautier, G. and Persson, K.A., 2023. Designing transparent conductors using forbidden optical transitions. Matter, 6(9), pp.3021-3039.
- Benabed, Y., Vanacker, A., Foran, G., Rousselot, S., Hautier, G. and Dollé, M., 2023. Solving the Li7La3Zr2O12 electrochemical stability window puzzle. Materials Today Energy, 35, p.101320.
- Chen, W., Hilhorst, A., Bokas, G., Gorsse, S., Jacques, P.J. and Hautier, G., 2023. A map of single-phase high-entropy alloys. Nature Communications, 14(1), p.2856.
- Broberg, D., Bystrom, K., Srivastava, S., Dahliah, D., Williamson, B.A., Weston, L., Scanlon, D.O., Rignanese, G.M., Dwaraknath, S., Varley, J., Persson, K.A., Asta, M. and Hautier, G., 2023. High-throughput calculations of charged point defect properties with semi-local density functional theory—performance benchmarks for materials screening applications. npj Computational Materials, 9(1), p.72.
- Tiwari, A.P., McBride, S., Hamlin, A.B., Rahman, M.S., Huddy, J.E., Hautier, G. and Scheideler, W.J., 2023. MXene Anion Engineering for Efficient Hydrogen Evolution. ACS Sustainable Chemistry & Engineering, 11(32), pp.12084-12092.
- Sheremetyeva, N., Na, I., Saraf, A., Griffin, S.M. and Hautier, G., 2023. Prediction of topological phases in metastable ferromagnetic M P X 3 monolayers. Physical Review B, 107(11), p.115104.
- Golub, I.E., Heere, M., Gounaris, V., Li, X., Steenhaut, T., Wang, J., Robeyns, K., Li, H.W., Dovgaliuk, I., Ikeda, K. and Hautier, G., 2023. Structural insight into the magnesium borohydride–ethylenediamine solid-state Mg-ion electrolyte system. Dalton Transactions, 52(8), pp.2404-2411.
- Keller, T., Barbagallo, D., Sheremetyeva, N., Ghosh, T.K., Shanks, K.S., Hautier, G. and Baker, I., 2023. The phase transformation behavior of Mn-Al rare-earth-free permanent magnets. Journal of Magnetism and Magnetic Materials, 587, p.171331.
- Zhao, Y., Yao, Z., Liu, C., Ren, W., Hautier, G. and Burton, L.A., 2023. High-throughput identification of materials for silicon tandem solar cells. Sustainable Energy & Fuels, 7(3), pp.812-820.
- Yuan, Z., Xiong, Y. and Hautier, G., 2023. First-principles study of intrinsic and hydrogen point defects in the earth-abundant photovoltaic absorber Zn 3 P 2. Journal of Materials Chemistry A, 11(38), pp.20592-20600.
2022
- George, J., Petretto, G., Naik, A., Esters, M., Jackson, A.J., Nelson, R., Dronskowski, R., Rignanese, G.M. and Hautier, G., 2022. Automated bonding analysis with crystal orbital hamilton populations. ChemPlusChem, 87(11), p.e202200123.
- Chen, W., Griffin, S.M., Rignanese, G.M. and Hautier, G., 2022. Nonunique fraction of Fock exchange for defects in two-dimensional materials. Physical Review B, 106(16), p.L161107.
- Justl, A.P., Ricci, F., Pike, A., Cerretti, G., Bux, S.K., Hautier, G. and Kauzlarich, S.M., 2022. Unlocking the thermoelectric potential of the Ca14AlSb11 structure type. Science Advances, 8(36), p.eabq3780.
- Claes, R., Brunin, G., Giantomassi, M., Rignanese, G.M. and Hautier, G., 2022. Assessing the quality of relaxation-time approximations with fully automated computations of phonon-limited mobilities. Physical Review B, 106(9), p.094302.
- Wang, C., Thenuwara, A.C., Luo, J., Shetty, P.P., McDowell, M.T., Zhu, H., Posada-Pérez, S., Xiong, H., Hautier, G. and Li, W., 2022. Extending the low-temperature operation of sodium metal batteries combining linear and cyclic ether-based electrolyte solutions. Nature Communications, 13(1), p.4934.
- Bernges, T., Hanus, R., Wankmiller, B., Imasato, K., Lin, S., Ghidiu, M., Gerlitz, M., Peterlechner, M., Graham, S., Hautier, G. and Pei, Y., 2022. Considering the role of ion transport in diffuson‐dominated thermal conductivity. Advanced energy materials, 12(22), p.2200717.
- Dhaliah, D., Xiong, Y., Sipahigil, A., Griffin, S.M. and Hautier, G., 2022. First-principles study of the T center in silicon. Physical Review Materials, 6(5), p.L053201.
- He, J., Lee, S.H., Naccarato, F., Brunin, G., Zu, R., Wang, Y., Miao, L., Wang, H., Alem, N., Hautier, G. and Rignanese, G.M., 2022. SnP2S6: A promising infrared nonlinear optical crystal with strong nonresonant second harmonic generation and phase-matchability. ACS Photonics, 9(5), pp.1724-1732.
- Smiadak, D.M., Claes, R., Perez, N., Marshall, M., Peng, W., Chen, W., Hautier, G., Schierning, G. and Zevalkink, A., 2022. Quasi-1D electronic transport and isotropic phonon transport in the Zintl Ca5In2Sb6. Materials Today Physics, 22, p.100597.