1. Structural and thermodynamic properties of AlB 2 compound
- Author
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Jun Zhu, Xiang-Rong Chen, Xiao-Lin Zhou, and Ke Liu
- Subjects
Pseudopotential ,symbols.namesake ,Materials science ,Lattice (order) ,symbols ,General Physics and Astronomy ,Thermodynamics ,Primitive cell ,Electronic structure ,Local-density approximation ,Heat capacity ,Debye model ,Thermal expansion - Abstract
We employ a first-principles plane wave method with the relativistic analytic pseudopotential of Hartwigsen, Goedecker and Hutter (HGH) scheme in the frame of DFT to calculate the equilibrium lattice parameters and the thermodynamic properties of AlB2 compound with hcp structure. The obtained lattice parameters are in good agreement with the available experimental data and those calculated by others. Through the quasi-harmonic Debye model, obtained successfully are the dependences of the normalized lattice parameters a/a(0) and c/c(0) on pressure P, the normalized primitive cell volume V/V-0 on pressure P, the variation of the thermal expansion alpha with pressure P and temperature T, as well as the Debye temperature circle minus(D) and the heat capacity C-V on pressure P and temperature T.
- Published
- 2006
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