A first-principles study of the structural and elastic properties of orthorhombic and tetragonal Ca3Mn2O7

doi:10.1088/1674-1056/22/6/066201

中国物理B ›› 2013, Vol. 22 ›› Issue (6): 66201-066201.doi: 10.1088/1674-1056/22/6/066201

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇下一篇

A first-principles study of the structural and elastic properties of orthorhombic and tetragonal Ca₃Mn₂O₇

张玮^a, 童培庆^{a b}

a Department of Physics, Institute of Theoretical Physics, Nanjing Normal University, Nanjing 210023, China;
b Jiangsu Key Laboratory for Numerical Simulation of Large Scale Complex Systems, Nanjing Normal University, Nanjing 210023, China

收稿日期:2012-12-04 修回日期:2013-03-05 出版日期:2013-05-01 发布日期:2013-05-01
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No. 11175087) and the Project of Graduate Students' Education and Innovation Foundation of Jiangsu Province (Grant No. CXZZ12_0388).

A first-principles study of the structural and elastic properties of orthorhombic and tetragonal Ca₃Mn₂O₇

Zhang Wei (张玮)^a, Tong Pei-Qing (童培庆)^{a b}

a Department of Physics, Institute of Theoretical Physics, Nanjing Normal University, Nanjing 210023, China;
b Jiangsu Key Laboratory for Numerical Simulation of Large Scale Complex Systems, Nanjing Normal University, Nanjing 210023, China

Received:2012-12-04 Revised:2013-03-05 Online:2013-05-01 Published:2013-05-01
Contact: Tong Pei-Qing E-mail:pqtong@njnu.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 11175087) and the Project of Graduate Students' Education and Innovation Foundation of Jiangsu Province (Grant No. CXZZ12_0388).

摘要/Abstract

摘要： The structural and elastic properties of multiferroic Ca₃Mn₂O₇ with ferroelectric orthorhombic (O-phase) and paraelectric tetragonal structures (T-phase) have been studied by first-principles calculations within the generalized gradient approximation (GGA) and the GGA plus Hubbard U approaches (GGA+U). The calculated theoretical structures are in good agreement with the experimental values. The T-phase is found to be antiferromagnetic (AFM) and the AFM O-phase is more stable than the T-phase, which also agree with the experiments. On these basis, the single-crystal elastic constants (C_ijs) and elastic properties of polycrystalline aggregates are investigated for the two phases. Our elasticity calculations indicate Ca₃Mn₂O₇ is mechanically stable against volume expansions. The AFM O-phase is found to be a ductile material, while the AFM T-phase shows brittle nature and tends to be elastically isotropic. We also investigate the influence of strong correlation effects on the elastic properties, qualitatively consistent results are obtained in a reasonable range of values of U. Finally, the ionicity is discussed by Bader analysis. Our work provides useful guidance for the experimental elasticity measurements of Ca₃Mn₂O₇, and makes the strain energy calculation in multiferroic Ca₃Mn₂O₇ thin films possible.

关键词: elastic constant, elastic anisotropy, strong correlation effect, multiferroic

Abstract: The structural and elastic properties of multiferroic Ca₃Mn₂O₇ with ferroelectric orthorhombic (O-phase) and paraelectric tetragonal structures (T-phase) have been studied by first-principles calculations within the generalized gradient approximation (GGA) and the GGA plus Hubbard U approaches (GGA+U). The calculated theoretical structures are in good agreement with the experimental values. The T-phase is found to be antiferromagnetic (AFM) and the AFM O-phase is more stable than the T-phase, which also agree with the experiments. On these basis, the single-crystal elastic constants (C_ijs) and elastic properties of polycrystalline aggregates are investigated for the two phases. Our elasticity calculations indicate Ca₃Mn₂O₇ is mechanically stable against volume expansions. The AFM O-phase is found to be a ductile material, while the AFM T-phase shows brittle nature and tends to be elastically isotropic. We also investigate the influence of strong correlation effects on the elastic properties, qualitatively consistent results are obtained in a reasonable range of values of U. Finally, the ionicity is discussed by Bader analysis. Our work provides useful guidance for the experimental elasticity measurements of Ca₃Mn₂O₇, and makes the strain energy calculation in multiferroic Ca₃Mn₂O₇ thin films possible.

Key words: elastic constant, elastic anisotropy, strong correlation effect, multiferroic

中图分类号: (Elastic moduli)

62.20.de

64.30.Jk (Equations of state of nonmetals) 71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 71.27.+a (Strongly correlated electron systems; heavy fermions)

张玮, 童培庆. A first-principles study of the structural and elastic properties of orthorhombic and tetragonal Ca₃Mn₂O₇[J]. 中国物理B, 2013, 22(6): 66201-066201.

Zhang Wei (张玮), Tong Pei-Qing (童培庆). A first-principles study of the structural and elastic properties of orthorhombic and tetragonal Ca₃Mn₂O₇[J]. Chin. Phys. B, 2013, 22(6): 66201-066201.

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A first-principles study of the structural and elastic properties of orthorhombic and tetragonal Ca₃Mn₂O₇

A first-principles study of the structural and elastic properties of orthorhombic and tetragonal Ca₃Mn₂O₇

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