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Combining Machine Learning and Many-Body Calculations: Coverage-Dependent Adsorption of CO on Rh(111)
Peitao Liu, Jian-Tao Wang, Noah Avargues, Carla Verdi, Andreas Singraber, Ferenc Karsai, Xing‐Qiu Chen, Kresse Georg (2023). Combining Machine Learning and Many-Body Calculations: Coverage-Dependent Adsorption of CO on Rh(111). Physical Review Letters, 130(7), DOI: 10.1103/physrevlett.130.078001.
Article180 days agoLayer-by-layer phase transformation in Ti3O5 revealed by machine-learning molecular dynamics simulations
Mingfeng Liu, Jian-Tao Wang, Junwei Hu, Peitao Liu, Haiyang Niu, Xuexi Yan, Jiangxu Li, Haile Yan, Bo Yang, Yan Sun, Chunlin Chen, Kresse Georg, Liang Zuo, Xing‐Qiu Chen (2024). Layer-by-layer phase transformation in Ti3O5 revealed by machine-learning molecular dynamics simulations. Nature Communications, 15(1), DOI: 10.1038/s41467-024-47422-1.
Article180 days agoAnisotropic magnetic couplings and structure-driven canted to collinear transitions in<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:msub><mml:mi>Sr</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:msub><mml:mi>IrO</mml:mi><mml:mn>4</mml:mn></mml:msub></mml:mrow></mml:math>by magnetically constrained noncollinear DFT
Peitao Liu, Sergii Khmelevskyi, Bongjae Kim, Martijn Marsman, Dianzhong Li, Xing‐Qiu Chen, D. D. Sarma, Kresse Georg, Cesare Franchini (2015). Anisotropic magnetic couplings and structure-driven canted to collinear transitions in<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:msub><mml:mi>Sr</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:msub><mml:mi>IrO</mml:mi><mml:mn>4</mml:mn></mml:msub></mml:mrow></mml:math>by magnetically constrained noncollinear DFT. Physical Review B, 92(5), DOI: 10.1103/physrevb.92.054428.
Article180 days agoRelativistic <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi>G</mml:mi><mml:mi>W</mml:mi></mml:mrow></mml:math> +BSE study of the optical properties of Ruddlesden-Popper iridates
Peitao Liu, Bongjae Kim, Xing‐Qiu Chen, D. D. Sarma, Kresse Georg, Cesare Franchini (2018). Relativistic <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi>G</mml:mi><mml:mi>W</mml:mi></mml:mrow></mml:math> +BSE study of the optical properties of Ruddlesden-Popper iridates. Physical Review Materials, 2(7), DOI: 10.1103/physrevmaterials.2.075003.
Article174 days agoElectron and hole doping in the relativistic Mott insulator <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:msub><mml:mi mathvariant="bold">Sr</mml:mi><mml:mn mathvariant="bold">2</mml:mn></mml:msub><mml:msub><mml:mi mathvariant="bold">IrO</mml:mi><mml:mn mathvariant="bold">4</mml:mn></mml:msub></mml:mrow></mml:math> : A first-principles study using band unfolding technique
Peitao Liu, Michele Reticcioli, Bongjae Kim, A. Continenza, Kresse Georg, D. D. Sarma, Xing‐Qiu Chen, Cesare Franchini (2016). Electron and hole doping in the relativistic Mott insulator <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:msub><mml:mi mathvariant="bold">Sr</mml:mi><mml:mn mathvariant="bold">2</mml:mn></mml:msub><mml:msub><mml:mi mathvariant="bold">IrO</mml:mi><mml:mn mathvariant="bold">4</mml:mn></mml:msub></mml:mrow></mml:math> : A first-principles study using band unfolding technique. Physical review. B./Physical review. B, 94(19), DOI: 10.1103/physrevb.94.195145.
Article170 days ago