First-Principles Study on the Electronic Structures of α-SrMnO3

Chem. J. Chinese Universities

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First-Principles Study on the Electronic Structures of α-SrMnO₃

ZHANG Shi-Jing^1,2, LI Guang-Hua², HUA Jia², SHI Zhan², ZHANG Gang-Hua², YUAN Hong-Ming², YAO Bin¹, FENG Shou-Hua^2*

1. College of Physics,
2. State Key Laboratory of Inorganic Synthesis and Preparative Chemistry, Jilin University, Changchun 130012, China

Received:2008-07-09 Revised:1900-01-01 Online:2009-02-10 Published:2009-02-10
Contact: FENG Shou-Hua

Abstract

Abstract: The electronic structures of hexagonal α-SrMnO₃ were studied by first-principles calculations within plane wave pseudopotential method. The calculated results indicate that the α-SrMnO₃ is antiferromagnetic(AFM) magnetic insulator at 0 K, and the band gap is about 1.6 eV. The most stable magnetic ground state of hexagonal layed SrMnO3 displays the spin configuration of AFM coupling both within the face-sharing Mn₂O₉ dimer entity and between the corner-sharing octahedron. There are very strong hybridizations between the Mn_3d and O_2p states around Fermi level. α-SrMnO₃ belongs to covalent insulator, and these strong covalent interactions lead to the deviation from the ideal spin magnetic moment of the Mn⁴⁺. The spin exchange coupling constants are fit within the Noodleman's broken symmetry methods through the calculated total energy for the various spin ordered states of α-SrMnO₃. The local microstructures(Mn—O—Mn) of α-SrMnO₃ determine the special magnetic exchange interaction. There are AFM exchange interactions both within the Mn₂O₉ entities and between the Mn ions in the corner-sharing octahedron of α-SrMnO₃, and the latter AFM exchange interaction is stronger than the former one.

Key words: α-SrMnO₃, First-principles calculation, Covalent insulator

CLC Number:

O611

TrendMD:

ZHANG Shi-Jing^1,2, LI Guang-Hua², HUA Jia², SHI Zhan², ZHANG Gang-Hua², YUAN Hong-Ming², YAO Bin¹, FENG Shou-Hua^2*. First-Principles Study on the Electronic Structures of α-SrMnO₃[J]. Chem. J. Chinese Universities, doi: .

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First-Principles Study on the Electronic Structures of α-SrMnO₃

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