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首页> 外文期刊>Journal of Phase Equilibria and Diffusion >Research on the Lattice Stability of Elemental Be, Mg, Ca, Sr, Ba and Ra by the Ultra-Soft Pseudo-Potential Method in First Principles
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Research on the Lattice Stability of Elemental Be, Mg, Ca, Sr, Ba and Ra by the Ultra-Soft Pseudo-Potential Method in First Principles

机译：第一性原理中超软伪电位法研究元素Be，Mg，Ca，Sr，Ba和Ra的晶格稳定性

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摘要

Lattice constants, total energies, and densities of state of alkali-earth metals Be, Mg, Ca, Sr, Ba and Ra in group IIA with competing crystalline structures were calculated via the Perdew-Burke-Ernzerhof parameterization of generalized gradient approximation with ultra-soft pseudo-potential method (PBE-GGA-USPP) in the density functional theory. The lattice stabilities of Be, Mg, Ca and Sr agree well with those of the Perdew-Wang parameterization of generalized gradient approximation with projector augmented-wave method (PW91-GGA-PAW) in density functional theory and the CALPHAD method. The lattice stability of Ba agrees with that of PW91-GGA-PAW method in first-principles but disagrees with the result of CALPHAD method for the stability of competing hcp and fcc structures. The lattice stability of Ra is calculated and agrees with the experimental fact. Analyses of the electronic structures show that the p state of electrons contributes mainly to the density of state (DOS) for Be and Mg and the d state plays main role in that of Ca, Sr, Ba and Ra.
机译：通过Perdew-Burke-Ernzerhof参数化的超梯度广义梯度近似的Perdew-Burke-Ernzerhof参数化计算了IIA组具有竞争晶体结构的碱土金属Be，Mg，Ca，Sr，Ba和Ra的晶格常数，总能量和状态密度。密度泛函理论中的软伪电位法（PBE-GGA-USPP）。 Be，Mg，Ca和Sr的晶格稳定性与密度泛函理论和CALPHAD方法中的投影机增强波方法（PW91-GGA-PAW）的广义梯度近似的Perdew-Wang参数化非常吻合。 Ba的晶格稳定性在第一性原理上与PW91-GGA-PAW方法相符，但与CALPHAD方法对hcp和fcc竞争结构的稳定性不符。 Ra的晶格稳定性经计算与实验事实相符。电子结构分析表明，电子的p态主要影响Be和Mg的态密度（DOS），而d态在Ca，Sr，Ba和Ra的态中起主要作用。

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