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Automated all-functionals infrared and Raman spectra
Bastonero, L., & Marzari, N. (2024). Automated all-functionals infrared and Raman spectra. npj Computational Materials, 10(1), 55 (12 pp.). https://doi.org/10.1038/s41524-024-01236-3
Magnetostriction-driven muon localization in an antiferromagnetic oxide
Bonfà, P., Onuorah, I. J., Lang, F., Timrov, I., Monacelli, L., Wang, C., … De Renzi, R. (2024). Magnetostriction-driven muon localization in an antiferromagnetic oxide. Physical Review Letters, 132(4), 046701 (7 pp.). https://doi.org/10.1103/PhysRevLett.132.046701
How to verify the precision of density-functional-theory implementations via reproducible and universal workflows
Bosoni, E., Beal, L., Bercx, M., Blaha, P., Blügel, S., Bröder, J., … Pizzi, G. (2024). How to verify the precision of density-functional-theory implementations via reproducible and universal workflows. Nature Reviews Physics, 6, 45-58. https://doi.org/10.1038/s42254-023-00655-3
High-throughput screening of Weyl semimetals
Grassano, D., Marzari, N., & Campi, D. (2024). High-throughput screening of Weyl semimetals. Physical Review Materials, 8(2), 024201 (7 pp.). https://doi.org/10.1103/PhysRevMaterials.8.024201
Type-I antiferromagnetic Weyl semimetal InMnTi<sub>2</sub>
Grassano, D., Binci, L., & Marzari, N. (2024). Type-I antiferromagnetic Weyl semimetal InMnTi2. Physical Review Research, 6(1), 013140 (8 pp.). https://doi.org/10.1103/PhysRevResearch.6.013140
Stability and speciation of hydrated magnetite {111} surfaces from ab initio simulations with relevance for geochemical redox processes
Katheras, A. S., Karalis, K., Krack, M., Scheinost, A. C., & Churakov, S. V. (2024). Stability and speciation of hydrated magnetite {111} surfaces from ab initio simulations with relevance for geochemical redox processes. Environmental Science and Technology, 58, 935-946. https://doi.org/10.1021/acs.est.3c07202
Cobalt-free layered perovskites RBaCuFeO<sub>5+δ</sub> (R = 4f lanthanide) as electrocatalysts for the oxygen evolution reaction
Marelli, E., Lyu, J., Morin, M., Leménager, M., Shang, T., Yüzbasi, N. S., … Medarde, M. (2024). Cobalt-free layered perovskites RBaCuFeO5+δ (R = 4f lanthanide) as electrocatalysts for the oxygen evolution reaction. EES Catalysis, 1(2), 335-350. https://doi.org/10.1039/D3EY00142C
Flat-band hybridization between f and d states near the Fermi energy of SmCoIn<sub>5</sub>
Tam, D. W., Colonna, N., Alarab, F., Strocov, V. N., Gawryluk, D. J., Pomjakushina, E., & Kenzelmann, M. (2024). Flat-band hybridization between f and d states near the Fermi energy of SmCoIn5. npj Quantum Materials, 9(1), 26 ( 8 pp.). https://doi.org/10.1038/s41535-024-00632-8
Hybridization driving distortions and multiferroicity in rare-earth nickelates
Binci, L., Kotiuga, M., Timrov, I., & Marzari, N. (2023). Hybridization driving distortions and multiferroicity in rare-earth nickelates. Physical Review Research, 5(3), 033146 (9 pp.). https://doi.org/10.1103/PhysRevResearch.5.033146
Noncollinear DFT+<em>U</em> and Hubbard parameters with fully relativistic ultrasoft pseudopotentials
Binci, L., & Marzari, N. (2023). Noncollinear DFT+U and Hubbard parameters with fully relativistic ultrasoft pseudopotentials. Physical Review B, 108(11), 115157 (10 pp.). https://doi.org/10.1103/PhysRevB.108.115157
An overview of the spin dynamics of antiferromagnetic Mn<sub>5</sub>Si<sub>3</sub>
Biniskos, N., dos Santos, F. J., dos Santos Dias, M., Raymond, S., Schmalzl, K., Steffens, P., … Brückel, T. (2023). An overview of the spin dynamics of antiferromagnetic Mn5Si3. APL Materials, 11(8), 081103 (9 pp.). https://doi.org/10.1063/5.0156028
Towards high-throughput many-body perturbation theory: efficient algorithms and automated workflows
Bonacci, M., Qiao, J., Spallanzani, N., Marrazzo, A., Pizzi, G., Molinari, E., … Prezzi, D. (2023). Towards high-throughput many-body perturbation theory: efficient algorithms and automated workflows. npj Computational Materials, 9(1), 74 (10 pp.). https://doi.org/10.1038/s41524-023-01027-2
Expansion of the Materials Cloud 2D database
Campi, D., Mounet, N., Gibertini, M., Pizzi, G., & Marzari, N. (2023). Expansion of the Materials Cloud 2D database. ACS Nano, 17(12), 11268-11278. https://doi.org/10.1021/acsnano.2c11510
Crossover from Boltzmann to Wigner thermal transport in thermoelectric skutterudites
Di Lucente, E., Simoncelli, M., & Marzari, N. (2023). Crossover from Boltzmann to Wigner thermal transport in thermoelectric skutterudites. Physical Review Research, 5(3), 033125 (15 pp.). https://doi.org/10.1103/PhysRevResearch.5.033125
OSSCAR, an open platform for collaborative development of computational tools for education in science
Du, D., Baird, T. J., Bonella, S., & Pizzi, G. (2023). OSSCAR, an open platform for collaborative development of computational tools for education in science. Computer Physics Communications, 282, 108546 (12 pp.). https://doi.org/10.1016/j.cpc.2022.108546
Understanding the role of Hubbard corrections in the rhombohedral phase of BaTiO<sub>3</sub>
Gebreyesus, G., Bastonero, L., Kotiuga, M., Marzari, N., & Timrov, I. (2023). Understanding the role of Hubbard corrections in the rhombohedral phase of BaTiO3. Physical Review B, 108(23), 235171 (15 pp.). https://doi.org/10.1103/PhysRevB.108.235171
Shared metadata for data-centric materials science
Ghiringhelli, L. M., Baldauf, C., Bereau, T., Brockhauser, S., Carbogno, C., Chamanara, J., … Scheffler, M. (2023). Shared metadata for data-centric materials science. Scientific Data, 10, 626 (18 pp.). https://doi.org/10.1038/s41597-023-02501-8
Build-up and dephasing of Floquet–Bloch bands on subcycle timescales
Ito, S., Schüler, M., Meierhofer, M., Schlauderer, S., Freudenstein, J., Reimann, J., … Huber, R. (2023). Build-up and dephasing of Floquet–Bloch bands on subcycle timescales. Nature, 616, 696-701. https://doi.org/10.1038/s41586-023-05850-x
koopmans: an open-source package for accurately and efficiently predicting spectral properties with Koopmans functionals
Linscott, E. B., Colonna, N., De Gennaro, R., Nguyen, N. L., Borghi, G., Ferretti, A., … Marzari, N. (2023). koopmans: an open-source package for accurately and efficiently predicting spectral properties with Koopmans functionals. Journal of Chemical Theory and Computation, 19(20), 7097-7111. https://doi.org/10.1021/acs.jctc.3c00652
Quantum optics measurement scheme for quantum geometry and topological invariants
Lysne, M., Schüler, M., & Werner, P. (2023). Quantum optics measurement scheme for quantum geometry and topological invariants. Physical Review Letters, 131(15), 156901 (7 pp.). https://doi.org/10.1103/PhysRevLett.131.156901