Structural, electronic and elastic properties of the hydride of barium, BaH₂, are calculated in ab initio with the help of the method of pseudopotential using four basis sets. The analysis of these magnitudes is done by comparison with their equivalents calculated for CaH₂ and SrH₂. In the presence of d and s orbitals, the energy gains of CaH₂, SrH₂ and BaH₂ systems are in the order of 1.605, 2.068 and 2.340 eV, respectively. The hybrid character of the orbital sp stabilizes the energies of these three systems of approximately 1.1 eV. The calculation of band structure has shown that BaH₂ is an insulator solid as the two other hydrides. Mulliken's populations have shown that BaH₂ is less ionic than SrH₂, which is less ionic than CaH₂. The calculation of densities of state has shown that the valence band of BaH₂ is constituted essentially of the 3s(H) orbital with a small contribution of both 2s(H) and 1s(H) orbitals. The conduction band is formed by 2s(H) and 2p(H) orbitals with a weak participation of the orbital 6s(Ba) (or 6sp(Ba)). Different correlations established between the different elastic properties and the analysis of charge densities have shown that CaH₂ solid does not present the same behavior as SrH₂ and BaH₂ beside elastic deformations.

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BaH _2的弹性，电子和晶体结构：假电位研究

钡的氢化物BaH _2的结构，电子和弹性性质从头算起，借助拟势方法使用四个基集进行了计算。通过与计算的CaH ₂和SrH _2的当量值进行比较，可以对这些量值进行分析。在存在d和s轨道的情况下，CaH ₂，SrH ₂和BaH ₂系统的能量增益分别为1.605、2.608和2.340 eV。轨道sp的混合特性使这三个系统的能量稳定在大约1.1 eV。能带结构的计算表明BaH ₂是与其他两种氢化物一样的绝缘体固体。马利肯的种群已表明BAH ₂比SRH少离子₂，这比氢化钙离子少₂。状态密度的计算表明，BaH ₂的价带基本上由3s（H）轨道组成，而2s（H）和1s（H）轨道的贡献很小。导带是由2s（H）和2p（H）轨道形成的，其中轨道6s（Ba）（或6sp（Ba））的参与较弱。所述不同的弹性特性和电荷密度的分析之间建立的相关性的不同表明，氢化钙₂固体不呈现相同的行为SRH ₂和BAH ₂ 除了弹性变形。