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Phase transition and elasticity of CdO under pressure

机译:CdO在压力下的相变和弹性

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摘要

First-principles calculations of the crystal structures, andphase transition, and elastic properties of cadmium oxide dO) have been carried out with the plane-wave pseudopo-tential within the generalized gradient approximation in theframe of density functional theory method.The calculatedvalues (for crystal structures) are in good agreement with ex-perimental data as Well as with some of the existing model calculations. For CsCl-type CdO, the dependence of the elas-tic constants c_(ij),the aggregate elastic modulus(B, G, E),andthe elastic anisotropy on the pressure have been investigated.Moreover, the pressure dependences of the Poisson ratio,Debye temperature, and the compressional and shear elasticwave velocities have been investigated for the first time.
机译:在密度泛函理论方法的框架内,利用广义梯度近似法中的平面波假势对晶体结构,相变和氧化镉dO的弹性进行了第一性原理计算。结构)与实验数据以及一些现有的模型计算非常吻合。对于CsCl型CdO,研究了弹性常数c_(ij),总弹性模量(B,G,E)和弹性各向异性对压力的依赖性。此外,还考虑了泊松比的压力依赖性。 ,德拜温度,以及压缩和剪切弹性波的速度进行了首次研究。

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