Electronic origin of the spin-phonon coupling effect in transition-metal perovskites

Wang, Hongwei; He, Lixin; Jiang, Hong; Steele, Cameron; Wu, Xifan

doi:10.1103/physrevb.96.075121

Title: Electronic origin of the spin-phonon coupling effect in transition-metal perovskites

Journal Article · Fri Aug 11 00:00:00 EDT 2017 · Physical Review B

DOI:https://doi.org/10.1103/physrevb.96.075121· OSTI ID:1469914

Wang, Hongwei ^[1]; He, Lixin ^[2]; Jiang, Hong ^[3]; Steele, Cameron ^[4]; Wu, Xifan ^[4]

Univ. of Science and Technology of China, Hefei (China); Temple Univ., Philadelphia, PA (United States)
Univ. of Science and Technology of China, Hefei (China)
Peking Univ., Beijing (China)
Temple Univ., Philadelphia, PA (United States)

By applying the Wannier-based extended Kugel-Khomskii model, we carry out first-principles calculations and electronic structure analysis to understand the spin-phonon coupling effect in transition-metal perovskites. In this work, we demonstrate the successful application of our approach to SrMnO₃ and BiFeO₃. We show that both the electron orbitals under crystal-field splitting and the electronic configuration should be taken into account in order to understand the large variances of spin-phonon coupling effects among various phonon modes as well as in different materials.

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Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Center for the Computational Design of Functional Layered Materials (CCDM); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); National Natural Science Foundation of China (NSFC); National Key Research and Development Program of China; Ministry of Science and Technology of the People’s Republic of China (MOST); National Science Foundation (NSF)

Grant/Contract Number:: SC0012575; 11374275; 2016YFB0201200; 2013CB933400; DMR-1552287; AC02-05CH11231

OSTI ID:: 1469914

Alternate ID(s):: OSTI ID: 1375265

Journal Information:: Physical Review B, Vol. 96, Issue 7; Related Information: CCDM partners with Temple University (lead); Brookhaven National Laboratory; Drexel University; Duke University; North Carolina State University; Northeastern University; Princeton University; Rice University; University of Pennsylvania; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 2 works

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Title: Electronic origin of the spin-phonon coupling effect in transition-metal perovskites

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