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- W1953788920 abstract "基于第一性原理平面波赝势（PWP）和广义梯度近似（GGA）方法，对闪锌矿结构（ZB）和岩盐结构（RS）的ZnSe在 0—20 GPa高压下的几何结构、态密度、能带结构进行了计算研究，分析了闪锌矿结构ZnSe和岩盐结构ZnSe的几何结构.在此基础上，研究了ZnSe的结构相变、弹性常数、成键情况以及相变压强下电子结构的变化机理.结果发现：通过焓相等原理得到的ZB相到RS相的相变压强为15.3 GPa，而由弹性常数判据得到的相变压强为11.52 GPa，但在9.5 GPa左右并没有发现简单立方相的出现；在结构相变过程中，sp3轨道杂化现象并未消除，Zn原子的4s电子在RS相ZnSe的导电性中起主要贡献." @default.
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- W1953788920 date "2010-01-01" @default.
- W1953788920 modified "2023-09-25" @default.
- W1953788920 title "Electronic structure and phase transformation in ZnSe: An ab initio study" @default.
- W1953788920 doi "https://doi.org/10.7498/aps.59.1219" @default.
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