First-Principles Studies on Properties of Boron-Related Impurities in c-BN
基本信息来源于合作网站,原文需代理用户跳转至来源网站获取
摘要:
We investigate,by first-principles calculations,the pressure dependence of formation enthalpies and defective geometry and bulk modulus of boron-related impurities (VB,CB,NB,and OB ) with different charged states in cubic boron nitride (c-BN) using a supercell approach.It is found that the nitrogen atoms surrounding the defect relax inward in the case of CB,while the nitrogen atoms relax outward in the other cases.These boron-related impurities become much more stable and have larger concentration with increasing pressure.The impurity C+B1 is found to have the lowest formation enthalpy,make the material exhibit semiconductor characters and have the bulk modulus higher than ideal c-BN and than those in the cases of other impurities.Our results suggest that the hardness of c-BN may be strengthened when a carbon atom substitutes at a B site.