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Calculation of the magnetic anisotropy with projected-augmented-wave methodology and the case study of disordered<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:msub><mml:mi>Fe</mml:mi><mml:mrow><mml:mn>1</mml:mn><mml:mo>−</mml:mo><mml:mi>x</mml:mi></mml:mrow></mml:msub><mml:msub><mml:mi>Co</mml:mi><mml:mi>x</mml:mi></mml:msub></mml:mrow></mml:math>alloys
Soner Steiner, Sergii Khmelevskyi, Martijn Marsmann, Kresse Georg (2016). Calculation of the magnetic anisotropy with projected-augmented-wave methodology and the case study of disordered<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:msub><mml:mi>Fe</mml:mi><mml:mrow><mml:mn>1</mml:mn><mml:mo>−</mml:mo><mml:mi>x</mml:mi></mml:mrow></mml:msub><mml:msub><mml:mi>Co</mml:mi><mml:mi>x</mml:mi></mml:msub></mml:mrow></mml:math>alloys. Physical review. B./Physical review. B, 93(22), DOI: 10.1103/physrevb.93.224425.
Article346 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.
Article340 days agoComparative <i>ab initio</i> study of the structural, electronic, magnetic, and dynamical properties of <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi>LiOsO</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:math> and <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi>NaOsO</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:math>
Peitao Liu, Jiangang He, Bongjae Kim, Sergii Khmelevskyi, A. Toschi, Kresse Georg, Cesare Franchini (2020). Comparative <i>ab initio</i> study of the structural, electronic, magnetic, and dynamical properties of <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi>LiOsO</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:math> and <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi>NaOsO</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:math>. Physical Review Materials, 4(4), DOI: 10.1103/physrevmaterials.4.045001.
Article330 days agoCorrelated excited states in the narrow band gap semiconductor FeSi and antiferromagnetic screening of local spin moments
Sergii Khmelevskyi, Kresse Georg, P. Mohn (2018). Correlated excited states in the narrow band gap semiconductor FeSi and antiferromagnetic screening of local spin moments. Physical review. B./Physical review. B, 98(12), DOI: 10.1103/physrevb.98.125205.
Article330 days agoComparative <i>ab initio</i> study of the structural, electronic, magnetic, and dynamical properties of <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi>LiOsO</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:math> and <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi>NaOsO</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:math>
Peitao Liu, Jiangang He, Bongjae Kim, Sergii Khmelevskyi, Alessandro Toschi, Kresse Georg, Cesare Franchini, Peitao Liu, Jiangang He, Bongjae Kim, Sergii Khmelevskyi, Alessandro Toschi, Kresse Georg, Cesare Franchini (2020). Comparative <i>ab initio</i> study of the structural, electronic, magnetic, and dynamical properties of <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi>LiOsO</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:math> and <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi>NaOsO</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:math>. , 4(4), DOI: https://doi.org/10.1103/physrevmaterials.4.045001.
Article65 days ago