Structural, elastic, phonon, and electronic properties of MnPd alloy

doi:10.1088/1674-1056/21/7/077102

Abstract The structural, elastic, phonon, and electronic properties of MnPd alloy have been investigated by using the first-principles calculations. The calculated lattice constants and electronic structure are in good agreement with the experimental results. The microscopic mechanism of the diffusionless martensitic transition from the paramagnetic B2 (PM-B2) phase to the antiferromagnetic L1₀ (AFM-L1₀) phase through the intermediate paramagnetic L1₀ (PM-L1₀) phase has been explored theoretically. The obtained negative shear modulus C′= (C₁₁-C₁₂)/2 of the PM-B2 phase is closely related to the instability of the cubic B2 phase with respect to the tetragonal distortions. The calculated phonon dispersions for PM-L1₀ and AFM-L1₀ phases indicate that they are dynamically stable. However, the AFM-L1₀ phase is energetically most favorable according to the calculated total energy order, so the PM-L1₀ !AFM-L1₀ transition is caused by the magnetism rather than the electron–phonon interaction. Additionally, the AFM-L1₀ state is stabilized through the formation of a pseudo gap located at the Fermi level. The calculated results show that the CuAu-I type structure in the collinear antiferromagnetic state is dynamically and mechanical stable, thus is the low temperature phase.

Keywords: transition metals and alloys density functional theory band structure elasticity

Received: 07 January 2012
Revised: 05 April 2012
Accepted manuscript online:

PACS:	71.20.Be	(Transition metals and alloys)
	1.15.Mb
	1.20.-b
	2.20.D-

Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 10647008 and 50971099) and the Research Fund for the Doctoral Program of Higher Education, China (No. 20096101110017).

Corresponding Authors: Jiang Zhen-Yi
E-mail: jiangzy@nwu.edu.cn

Cite this article:

Wang Jun-Fei(王俊斐), Chen Wen-Zhou(陈文周), Jiang Zhen-Yi(姜振益), Zhang Xiao-Dong(张小东), and Si Liang(司良) Structural, elastic, phonon, and electronic properties of MnPd alloy 2012 Chin. Phys. B 21 077102

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Structural, elastic, phonon, and electronic properties of MnPd alloy

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