具有方钠石笼型结构AlB3C3化合物的第一性原理研究

碱金属和碱土金属笼型化合物因其优异的电学和力学性质一直吸引着科研工作者的目光。本工作应用第一性原理计算，系统地探索了具有方钠石笼型结构AlB₃C₃化合物的晶体结构、电子性质和力学性质。计算结果表明：常压下AlB₃C₃ 的晶格常数为a = 4.731 ?，能带附近有能带穿过费米面显示其金属性，B-C笼型框架中B原子和C原子形成了很强的sp3杂化共价键。此外，AlB₃C₃ 化合物力学稳定，体弹模量B0为228 GPa。本工作拓展了人们对金属强共价键笼型硼碳化合物的认识。

AlB3C3 Compound with Sodalite Structure : Ab initio Calculations

Alkali metal and alkali earth metal clathrate-based compounds have attracted massive attentions due to their outstanding electronic and mechanical properties. In this work, the structural, physical and mechanical properties of AlB₃C₃ in clathrate-based sodalite structure are systematically studied within ab initio electronic structure framework. Our results show that the lattice constant of AlB₃C₃ is a = 4.731 ?, and it exhibits metallic behaviors with the evidence that several bands crossing the Fermi level at ambient pressure. The B atoms and C atoms form strong sp3 covalent bonds in the framework. Moreover, the elastic contants satisfy the mechanical stability criteria, and the bulk modulus is 228 GPa. Our findings provide insights of metal boron carbide componds whose frameworks consist of strong covalent bonds.