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Structural and thermodynamic properties of MgB2 from first-principles calculations |
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| Authors: | Hua-Zhong Guo Ling-Cang Cai Jie Gao |
| Affiliation: | a Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, People's Republic of China b International Centre for Materials Physics, Chinese Academy of Sciences, Shenyang 110016, People's Republic of China c Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, CAEP, Mianyang 621900, People's Republic of China d College of Physical Science and Technology, Sichuan University, Chengdu 610065, People's Republic of China |
| Abstract: | A first-principles plane wave method with the relativistic analytic pseudopotential of Hartwigsen, Goedecker and Hutter (HGH) scheme in the frame of local density approximation is performed to calculate the lattice parameters and the equation of states (EOS) of superconducting MgB2. Our calculations show that the ratio c/a of about 1.134 is the most stable structure for MgB2, as is consistent with experiment and other theoretical results. Also, the isothermal and isobaric properties are discussed from energy-volume curves using a quasi-harmonic Debey model. |
| Keywords: | 64.30.+t 71.15.Mb 74.70.Ad |
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