First-Principles Calculations of Elastic Constants of Superconducting MgB<suB>2</suB>

Chin. Phys. Lett.

2005, Vol. 22

Issue (7): 1764-1767 DOI:

Original Articles

First-Principles Calculations of Elastic Constants of Superconducting MgB₂

GUO Hua-Zhong¹;CHEN Xiang-Rong^1,2;ZHU Jun³;CAI Ling-Cang⁴;GAO Jie³

¹Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065 ²International Centre for Materials Physics, Chinese Academy of Sciences, Shenyang 110016 ³College of Physical Science and Technology, Sichuan University, Chengdu 610065 ⁴Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang 621900

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GUO Hua-Zhong, CHEN Xiang-Rong, ZHU Jun et al 2005 Chin. Phys. Lett. 22 1764-1767

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Abstract The five independent elastic constants of superconducting MgB₂ are obtained using the first-principles plane wave method with the new relativistic analytic pseudopotential of the Hartwigsen--Goedecker--Hutter (HGH) scheme in the frame of local density approximation. The dependences of bulk modulus on temperature and pressure are also obtained. It is suggested that the HGH-type pseudopotentials are successful in investigating the ground-state mechanical properties of any solids.

Keywords: 71.15.Mb 62.20.Dc 74.70.Ad

Published: 01 July 2005

PACS:	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)
	62.20.Dc
	74.70.Ad	(Metals; alloys and binary compounds)

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https://cpl.iphy.ac.cn/ OR https://cpl.iphy.ac.cn/Y2005/V22/I7/01764

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