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
First-Principles Calculations of Elastic Constants of Superconducting MgB2
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
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.
2005, Vol. 22 
