Structures, phase transitions, and magnetic properties of Co3Si from first-principles calculations

Zhao, Xin; Yu, Shu; Wu, Shunqing; Nguyen, Manh Cuong; Wang, Cai-Zhuang; Ho, Kai-Ming

doi:10.1103/PhysRevB.96.024422

Title: Structures, phase transitions, and magnetic properties of $C o_{3} Si$ from first-principles calculations

Journal Article · 14 July 2017 · Physical Review B

DOI: https://doi.org/10.1103/PhysRevB.96.024422 · OSTI ID:1544380

Zhao, Xin ^[1]; Yu, Shu ^[2]; Wu, Shunqing ^[2]; Nguyen, Manh Cuong ^[1]; Wang, Cai-Zhuang ^[1]; Ho, Kai-Ming ^[1]

Ames Lab. and Iowa State Univ., Ames, IA (United States). Dept. of Physics and Astronomy
Ames Lab. and Iowa State Univ., Ames, IA (United States). Dept. of Physics and Astronomy; Xiamen Univ. (China). Dept. of Physics

Co₃Si was recently reported to exhibit remarkable magnetic properties in the nanoparticle form [Appl. Phys. Lett. 108, 152406 (2016)], yet better understanding of this material is to be promoted. Here we report a study on the crystal structures of Co₃Si using adaptive genetic algorithm, and discuss its electronic and magnetic properties from first-principles calculations. Several competing phases of Co₃Si have been revealed from our calculations. We show that the hexagonal Co₃Si structure reported in experiments has lower energy in non-magnetic state than ferromagnetic state at zero temperature. The ferromagnetic state of the hexagonal structure is dynamically unstable with imaginary phonon modes and transforms to a new orthorhombic structure, which is confirmed by our structure searches to have the lowest energy for both Co₃Si and Co₃Ge. Magnetic properties of the experimental hexagonal structure and the lowest-energy structures obtained from our structure searches are investigated in detail.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division

Grant/Contract Number:: AC02-07CH11358

OSTI ID:: 1544380

Alternate ID(s):: OSTI ID: 1371501

Journal Information:: Physical Review B, Vol. 96, Issue 2; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 6 works

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