赝势平面波计算铀及铀化合物结构研究

来源 :化学物理学报 | 被引量 : 0次 | 上传用户：znaddh

【摘要】

：

构建了铀的"Vanderbilt"型USPP,能够以相对较小的计算量完成铀金属结构全优化.计算验证表明,超软赝势平面波方法对于金属铀的计算结果与全电子计算结果接近,能正确反映对铀的

【出处】

：

化学物理学报

【发表日期】

：

2004年期

【关键词】

：

赝势平面波铀化合物结构

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构建了铀的"Vanderbilt"型USPP,能够以相对较小的计算量完成铀金属结构全优化.计算验证表明,超软赝势平面波方法对于金属铀的计算结果与全电子计算结果接近,能正确反映对铀的低温下低对称结构特点.对简单的NaCl以及CaF2结构的铀氧化物、碳化物以及氮化物晶体参数的计算结果与实验值相差不到3%.对非整数计量比UO2+x (0

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赝势平面波计算铀及铀化合物结构研究

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