CAJ | 학술논문

采用基于密度泛函理论的第一性原理方法研究超导 LiBe 合金的晶体结构、力学、热动力学和电子结构等性质。结果表明：LiBe 合金在0~120 GPa 内均满足力学稳定标准；在压力下呈一定的各向异性,且 c 轴比 a 轴更易于压缩；随着压力的增加,其 Debye 温度不断增加；在压力作用下,LiBe 合金中 Li 的 s 电子向 Be 的 p 电子转移。
채용기우밀도범함이론적제일성원리방법연구초도 LiBe 합금적정체결구、역학、열동역학화전자결구등성질。결과표명：LiBe 합금재0~120 GPa 내균만족역학은정표준；재압력하정일정적각향이성,차 c 축비 a 축경역우압축；수착압력적증가,기 Debye 온도불단증가；재압력작용하,LiBe 합금중 Li 적 s 전자향 Be 적 p 전자전이。
The crystal structure,mechanical,thermodynamic,and electronic properties of the B1 9 phase of superconducting alloy LiBe were investigated by means of first-principle method based on the density functional theory. The results show that the elastic constants of LiBe alloy meet the Bonn-Huang kun criterion up to 120 GPa,and thus its lattice is dynamics stable.With increasing pressure,LiBe alloy exhibits anisotropy to some degree,and axis c is more compressible than axis a . The Debye temperature of LiBe alloy increases with increasing pressure.The populations analysis shows that the electron mainly transfers from s electron of Li atom to p electron of Be atom in LiBe alloy under pressure.