Electronic structure and magnetism in Ni0.0625Zn0.9375ONi0.0625Zn0.9375O: An ab initio study
Electronic structure and magnetism in Ni0.0625Zn0.9375ONi0.0625Zn0.9375O: An ab initio study
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DOI：
10.1016/j.jmmm.2009.03.037
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发表时间：
2009-09
影响因子：
2.7
通讯作者：
R. G. Hernández;W. Pérez;M. Rodríguez
中科院分区：
文献类型：
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作者：
R. G. Hernández;W. Pérez;M. Rodríguez
采用第一性原理自旋极化理论，在平面波超软赝势框架下对Ni0.0625Zn0.9375O化合物的电子结构和磁性进行了研究.用2×2×2纤锌矿ZnO超电池研究了浓度为6.25%的NixZn 1-xO的电子性质。我们优化了纯ZnO和Ni_（0.0625）Zn_（0.9375）O的晶格常数。我们观察到，如果一个Zn原子被一个Ni原子取代的纤锌矿ZnO超晶胞的晶格参数略有千分之几埃。在Ni掺杂的ZnO中，我们还发现了一个稳定的铁磁态，每个超晶胞的总磁化强度为2.04μ B。利用优化后的晶格参数计算了Ni_（0.0625）Zn_（0.9375）O的能带结构和态密度。
We carry out first principles spin polarized calculations in order to study the electronic structure and magnetism of Ni0.0625Zn0.9375O compound using density functional theory (DFT) within a plane-wave ultrasoft pseudopotential scheme. The electronic properties of NixZn1-xO at a concentration of 6.25% are analyzed using a 2×2×2 wurtzite ZnO supercell. We optimize the lattice constants of ZnO pure and Ni0.0625Zn0.9375O. We observe that if one Zn atom is substituted by one Ni atom in the wurtzite ZnO supercell, the lattice parameters decrease slightly some thousandths of angstrom. We also find a stable ferromagnetic state in Ni doped ZnO with a total magnetization of 2.04μBper supercell. Using the optimized lattice parameters, we have calculated the band structure and density of states of Ni0.0625Zn0.9375O.