Comparative ab initio study of the structural, electronic, magnetic, and dynamical properties of LiOsO3 and NaOsO3

Peitao Liu; Jiangang He; Bongjae Kim; Sergii Khmelevskyi; Alessandro Toschi; Georg Kresse; Cesare Franchini

doi:10.1103/PhysRevMaterials.4.045001

Comparative ab initio study of the structural, electronic, magnetic, and dynamical properties of LiOsO₃ and NaOsO₃

Peitao Liu (Corresponding author)
, Jiangang He
, Bongjae Kim
, Sergii Khmelevskyi
, Alessandro Toschi
, Georg Kresse
, Cesare Franchini

Computational Materials Physics

Publications: Contribution to journal › Article › Peer Reviewed

Original language	English
Article number	045001
Number of pages	10
Journal	Physical Review Materials
Volume	4
Issue number	4
DOIs	https://doi.org/10.1103/PhysRevMaterials.4.045001
Publication status	Published - 15 Apr 2020

Funding

Useful discussions with Danilo Puggioni are gratefully acknowledged. This work was supported by the Austrian Science Fund within the SFB ViCoM (Grant No. F 41). B.K. acknowledges support by NRF Grant No. 2018R1D1A1A02086051 and Max-Planck POSTECH/KOREA Research Initiative (Grant No. 2016K1A4A4A01922028). Supercomputing time on the Vienna Scientific Cluster is acknowledged.

Austrian Fields of Science 2012

103015 Condensed matter
103018 Materials physics

Keywords

TOTAL-ENERGY CALCULATIONS
MOLECULAR-DYNAMICS
CRYSTAL
STATE

Access to Document

10.1103/PhysRevMaterials.4.045001

https://arxiv.org/abs/2002.06081Licence: Unspecified

Cite this

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title = "Comparative ab initio study of the structural, electronic, magnetic, and dynamical properties of LiOsO3 and NaOsO3",

keywords = "TOTAL-ENERGY CALCULATIONS, MOLECULAR-DYNAMICS, CRYSTAL, STATE",

author = "Peitao Liu and Jiangang He and Bongjae Kim and Sergii Khmelevskyi and Alessandro Toschi and Georg Kresse and Cesare Franchini",

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language = "English",

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AU - Liu, Peitao

AU - He, Jiangang

AU - Kim, Bongjae

AU - Khmelevskyi, Sergii

AU - Toschi, Alessandro

AU - Kresse, Georg

AU - Franchini, Cesare

PY - 2020/4/15

Y1 - 2020/4/15

KW - TOTAL-ENERGY CALCULATIONS

KW - MOLECULAR-DYNAMICS

KW - CRYSTAL

KW - STATE

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U2 - 10.1103/PhysRevMaterials.4.045001

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IS - 4

M1 - 045001

ER -

Comparative ab initio study of the structural, electronic, magnetic, and dynamical properties of LiOsO₃ and NaOsO₃

Funding

Austrian Fields of Science 2012

Keywords

Access to Document

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ViCoM II: Vienna Computational Materials Laboratory

Cite this

Comparative ab initio study of the structural, electronic, magnetic, and dynamical properties of LiOsO3 and NaOsO3

Funding

Austrian Fields of Science 2012

Keywords

Access to Document

Other files and links

Fingerprint

Projects

ViCoM II: Vienna Computational Materials Laboratory

Cite this

Comparative ab initio study of the structural, electronic, magnetic, and dynamical properties of LiOsO₃ and NaOsO₃