采用基于密度泛函理论(DFT)框架下的第一性原理平面波赝势方法(PWPP),使用Material studio 4.3中的CASTEP软件对 钕掺杂 锐钛矿二氧化钛进行第一性原理计算,讨论了
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基于密度泛函微扰理论(DFPT)结合模守恒赝势方法进行晶格动力学模拟。
Based on density functional perturbation theory (DFPT) and combined with the norm-conserving pseudopotential method, the lattice dynamic simulation is presented.
所有计算都是基于密度泛函理论(DFT)框架下的第一原理平面波超软赝势方法。
It was performed by adopting the first-principles calculation of plane wave ultra-soft pseudo-potential technology of based upon the Density Function Theory (DFT).
对于平衡晶格常数、体模量、结合能和能带结构的计算结果与从头算赝势方法较接近;
The calculation results for the lattice constant, bulk modulus, cohesive and electronic band structure agree with that results of ah initio pseudpotential method.
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