用力定理计算hcp-WC的基态性质

Abstract

【中文摘要】 本文用Kohn-Sham局域密度泛函理论与力定理,在线性丸盒轨道原子球(LMTO-ASA)近似下,计算了hcp-WC的基态性质,包括平衡晶格常数a,体模量B和纵声波速率v。计算结果与实验值对比表明,晶格常数的误差小于10％,讨论了原子球半径比δ的不同选择方案对计算结果的影响。由电子分波压力随晶格常数的变化,分析了hcp-WC的键合特性。 【英文摘要】 We calculate the ground-state properties of hcp-WC material by local density functional theory and force theorem with LMTO-ASA approximation. Using the electronic pressure as a function of the lattice parameters, the equilibrium lattice constant, the bulk moduli and sound velocity have been calculated. It is found that the error of lattice constant is less than 10%. The effects of different ways for choosing; the atomic sphere radii on the calculated results are discussed. The bond characters of hcp-WC are ...