CALCULATION OF THE ELECTRONIC AND STRUCTURAL PROPERTIES OF CUBIC MG2NIH4
CALCULATION OF THE ELECTRONIC AND STRUCTURAL PROPERTIES OF CUBIC MG2NIH4
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DOI：
10.1103/physrevb.59.11746
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发表时间：
1999-05
影响因子：
3.7
通讯作者：
G. Garcia;J. Abriata;J. Sofo
中科院分区：
文献类型：
--
作者：
G. Garcia;J. Abriata;J. Sofo
采用从头算方法对立方氢化物Mg 2NiH 4的电子、结构和稳定性进行了计算.我们评估的电子能带结构，态密度，电荷密度分布，和不同的氢配置的键字符。使总能量最小化的氢分布对应于镍原子的四面体扭曲的正方形平面配位，Ni-H键长为1.548 π，与中子衍射实验数据吻合良好。对Mg 2NiH 4和其他组分为Mg 2NiH δ（δ= 0，2，4，6）的假想化合物的相对稳定性的评价与观察结果一致，即在Mg-Ni-H系统的平衡相图中，基本上化学计量的Mg 2NiH 4是唯一存在的相。
The electronic, structural, and stability properties of the cubic hydride Mg 2 NiH 4 are analyzed based on ab initio total-energy calculations. We evaluate the electronic band structures, density of states, charge-density distributions, and bond character for different hydrogen configurations. The hydrogen distribution that minimizes the total energy corresponds to a tetrahedrally distorted square-planar coordination of the nickel atoms with a Ni-H bond length of 1.548 Å, in good agreement with neutron-diffraction experimental data. The evaluation of the relative stabilities of Mg 2 NiH 4 and other hypothetical compounds of composition Mg 2 NiH δ (δ= 0, 2, 4, 6) agree with the observation that essentially stoichiometric Mg 2 NiH 4 is the only phase present in the equilibrium phase diagram of the Mg-Ni-H system.