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First principles calculations of structural and mechanical properties of YFeO 3

TAO SHEN1,* , YUE FENG1, CHAO HU1, HAILONG DAI1, MINGXIN SONG1, WENLONG YANG1, HONGCHEN LIU2, XINLAO WEI3

Affiliation

  1. College of Applied Sciences, Harbin University of Science and Technology, 150080 Harbin, China
  2. School of Electrical Engineering and Automation, Harbin Institute of Technology, Harbin 150001, China
  3. Key Laboratory of Engineering Dielectrics and Its Application, Ministry of Education, Harbin University of Science and Technology, 150080 Harbin, China

Abstract

First principles calculations have been performed to investigate the structural and elastic properties of the Pnma orthorhombic YFeO3. The GGA calculations overestimated the lattice constants, whereas LDA substantially underes timated them. The elastic constants, elastic moduli, Poisson’s ratio and elastic anisotropy have been investigated. The elastic anisotropy and directional dependent Young’s modulus of Pnma YFeO3 are analyzed. YFeO3 shows an elastic anisotropic behavior acc ording to the universal elastic anisotropy index A U = 0.7. The orthorhombic Pnma YFeO3 is found to be ductile and mechanically stable at zero pressure and zero temperature..

Keywords

First principle, E lastic constants, YFeO3.

Citation

TAO SHEN, YUE FENG, CHAO HU, HAILONG DAI, MINGXIN SONG, WENLONG YANG, HONGCHEN LIU, XINLAO WEI, First principles calculations of structural and mechanical properties of YFeO 3, Optoelectronics and Advanced Materials - Rapid Communications, 10, 3-4, March-April 2016, pp.268-272 (2016).

Submitted at: Feb. 13, 2015

Accepted at: April 5, 2016