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Publications

View all publications on Google Scholar as written

2024

  1. Clear, C., Hosseini, S., AlizadehKhaledi, A., Brunelle, N., Woolverton, A., Kanaganayagam, J., Kazemi, M., Chartrand, C., Keshavarz, M., Xiong, Y., Alaerts, L., Soykal, Ö., Hautier, G., Karassiouk, V., Thewalt, M., Higginbottom, D. and Simmons, S., 2024. Optical-transition parameters of the silicon T center. Physical Review Applied, 22(6), p.064014.
  2. Reese, A.J., Gelin, S., Maalouf, M., Wadehra, N., Zhang, L., Hautier, G., Schlom, D.G., Dabo, I. and Suntivich, J., 2024. Tracking Water Dissociation on RuO2 (110) Using Atomic Force Microscopy and First-Principles Simulations. Journal of the American Chemical Society, 146(46), pp.32080-32087.
  3. Quadir, S., Yuan, Z., Esparza, G.L., Dugu, S., Mangum, J.S., Pike, A., Hasan, M.R., Kassa, G., Wang, X., Coban, Y., Liu, J.,Kovnir, K., Fenning, D., Reid, O. Zakutayev, A., Hautier, G., and Bauers, S. 2024. Low‐Temperature Synthesis of Stable CaZn2P2 Zintl Phosphide Thin Films as Candidate Top Absorbers. Advanced Energy Materials, 14(44), p.2402640.
  4. Xiong, Y., Zheng, J., McBride, S., Zhang, X., Griffin, S.M. and Hautier, G., 2024. Computationally Driven Discovery of T Center-like Quantum Defects in Silicon. Journal of the American Chemical Society, 146(44), pp.30046-30056.
  5. Yuan, Z., Dahliah, D., Claes, R., Pike, A., Fenning, D.P., Rignanese, G.M. and Hautier, G., 2024. Assessing Carrier Mobility, Dopability, and Defect Tolerance in the Chalcogenide Perovskite Ba Zr S 3. PRX Energy, 3(3), p.033008.
  6. Alaerts, L., Xiong, Y., Griffin, S. and Hautier, G., 2024. First-principles study of the Stark shift effect on the zero-phonon line of the NV center in diamond. Physical Review Materials, 8(10), p.106201.
  7. Komza, L., Samutpraphoot, P., Odeh, M., Tang, Y.L., Mathew, M., Chang, J., Song, H., Kim, M.K., Xiong, Y., Hautier, G. and Sipahigil, A., 2024. Indistinguishable photons from an artificial atom in silicon photonics. Nature Communications, 15(1), p.6920.
  8. Suntivich, J., Hautier, G., Dabo, I., Crumlin, E.J., Kumar, D. and Cuk, T., 2024. Probing intermediate configurations of oxygen evolution catalysis across the light spectrum. Nature Energy, pp.1-8.
  9. Woods-Robinson, R., Morales-Masis, M., Hautier, G. and Crovetto, A., 2024. From design to device: challenges and opportunities in computational discovery of p-type transparent conductors. PRX Energy, 3(3), p.031001.
  10. Trinquet, V., Naccarato, F., Brunin, G., Petretto, G., Wirtz, L., Hautier, G. and Rignanese, G.M., 2024. Second-harmonic generation tensors from high-throughput density-functional perturbation theory. Scientific Data, 11(1), p.757.
  11. Komza, L., Samutpraphoot, P., Odeh, M., Tang, Y.L., Mathew, M., Chang, J., Song, H., Kim, M.K., Xiong, Y., Hautier, G. and Sipahigil, A, 2024. Indistinguishable photons from an artificial atom in silicon photonics. Nature Communications, https://doi.org/10.1038/s41467-024-51265-1
  12. Yuan, Z. and Hautier, G., 2024. First-principles study of defects and doping limits in CaO. Applied Physics Letters, 124(23).
  13. Pan, H., Zhu, M., Banyas, E., Alaerts, L., Acharya, M., Zhang, H., Kim, J., Chen, X., Huang, X., Xu, M., Harris, I., Tian, Z., Ricci, F., Hanrahan, B., Spanier, J.E., Hautier, G., Lebeau, J.M., Neaton, J.B. and Martin, L.W., 2024. Clamping enables enhanced electromechanical responses in antiferroelectric thin films. Nature Materials, pp.1-7.
  14. Sayyad, M., Kopaczek, J., Gilardoni, C.M., Chen, W., Xiong, Y., Yang, S., Watanabe, K., Taniguchi, T., Kudrawiec, R., Hautier, G., Atatüre, M. and Tongay, S.A., 2024. The Defects Genome of Janus Transition Metal Dichalcogenides. Advanced Materials, p.2403583.
  15. 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.
  16. 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.
  17. 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.
  18. 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
  19. 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).
  20. 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.
  21. 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.
  22. 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

  1. 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.
  2. 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.
  3. 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.
  4. 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.
  5. 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.
  6. 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.
  7. 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.
  8. 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.
  9. 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.
  10. 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.
  11. 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.
  12. 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.
  13. 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

  1. 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.
  2. 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.
  3. 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.
  4. 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.
  5. 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.
  6. 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.
  7. 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.
  8. 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.
  9. 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.