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-Rong1,2;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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