ELECTRONIC AND ELASTIC PROPERTIES OF MgAl2O4 SPINEL AT HIGH ISOSTATIC PRESSURE: FIRST PRINCIPLE STUDY

摘要：

The calculations of mechanic and electronic properties for MgAl2O4 spinel under pressure are presented by first principle. The lattice constants and internal parameters are in good agreement with the available experimental results. The calculations for bulk modulus, elastic constants, energy gaps, bond lengths for the nearest neighbor cation-O anion and their pressure dependence show an increase of bulk modulus, elastic constants, energy gaps in high symmetry and a decrease of cation-O anion bond lengths. A transition from indirect gap material to direct one is found due to applying pressure. Up to 70GPa, there is no sign of structural instability.

关键词： MgAl2O4 first principe pressure effect mechanic properties electronic properties

作者: MEILING LI FENGJIU SUN PING ZHANG

作者单位: College of Sciences, Northeastern University, Shenyang, Peoples Republic of China Physics Department, Anshan Normal College, Anshan, Peoples Republic of China

会议类型: 国际会议

会议名称: 第五届先进材料与加工国际会议(Fifth International Conference on Advanced Materials and Processing ICAMP-5)

会议地点: 哈尔滨

会议语种:英文

页码: 1695-1700

在线出版日期: 2008-09-03（万方平台首次上网日期，不代表论文的发表时间）