In terms of the natural structures of CaO crystals, some virtual structures were introduced, then the pseudopotential total-energy curves as a function of lattice constant were calculated for ionic crystals in different virtual structures.
根据CaO离子晶体的自然结构,选择或建立多种相关虚拟晶格,通过第一原理赝势方法计算虚拟晶格总能随晶格常数在较大范围变化时的曲线。
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