有弹性的性质, Mg 2 La 被使用调查第一原则。计算结果证明压力多于 C 12 和 C 44 的影响 C 11 的有弹性的常数。明确地,更高的压力导致更大的体积模量(B) ,砍模量(G) ,和有弹性的模量(E) 。我们基于计算有弹性的常数预言 B/G 和 anisotropy 因素 A。Debye 温度也与增加压力增加。基于伪泛音 Debye 模型,我们检验了热力学的性质。这些性质包括规范的体积(V/V 0), 体积模量(B) ,热能力(C v ), 热扩大系数() ,并且 Debye 温度() 。最后,与状态(DOS ) 和 Mulliken 人口的密度联系的电子结构被分析。
The elastic properties, thermodynamic and electronic structures of Mg_2La were investigated by using first-principles. The calculated results show that pressure affects the elastic constants of C_(11) more than that of C_(12) and C_(44). Specifically, higher pressure leads to greater bulk modulus(B), shear modulus(G), and elastic modulus(E). We predict B/G and anisotropy factor A based on the calculated elastic constants. The Debye temperature also increases with increasing pressure. Based on the quasi-harmonic Debye model, we examined the thermodynamic properties. These properties include the normalized volume(V/V_0), bulk modulus(B), heat capacity(C_v), thermal expansion coefficient(α), and Debye temperature(■). Finally, the electronic structures associated with the density of states(DOS) and Mulliken population are analyzed.