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用第一性原理计算研究RhZr两种晶体结构的结构稳定性和电子结构性质。采用基于第一性原理的平面波赝势法,分别用局域密度近似和广义梯度近似法,对晶体原子的结构进行优化,并分别对正交晶系RhZr和立方晶系RhZr的基态性质,如晶格参数、能态密度、形成能以及形成焓等进行计算。计算结果表明:正交晶系RhZr比立方晶系RhZr更容易生成,而且生成的正交晶系RhZr比立方晶系RhZr更稳定。能态密度计算结果表明:立方晶系RhZr比正交晶系RhZr稳定,是因为在立方晶系RhZr中不仅存在Rh?Zr还存在Rh?Rh或者Zr?Zr之间的相互作用键。由态密度分析还可看出,在费米面附近Rh的4d轨道与Zr的4d轨道存在较强的轨道杂化。
First-principles calculation of RhZr two crystal structure of the structural stability and electronic structure properties. The plane-wave pseudopotential method based on the first principle is used to optimize the structure of the crystal atoms by using the local density approximation and the generalized gradient approximation respectively. The ground state properties of the orthorhombic RhZr and the cubic RhZr, Lattice parameters, energy density, formation energy and formation enthalpy. The results show that the orthorhombic RhZr is more easily produced than the RhZr, and the orthorhombic RhZr is more stable than the RhZr. The calculation of energy density shows that RhZr is more stable than orthorhombic RhZr because of the interaction between Rh? Zr and Rh? Rh or Zr? Zr in the cubic RhZr. From the state density analysis, it can also be seen that there is a strong orbital hybridization between the 4d orbit of Rh and the 4d orbit of Zr near the Fermi surface.