Ab initio study of the opto-electronic and elastic properties of MgGaxAl(2-x)O4

作者：Chen, ZhiBin; Tan, Honglin^*; Yu, Lan; Xiang, Chao

来源：European Physical Journal B, 2015, 88(11): 281.

DOI：10.1140/epjb/e2015-60329-5

• OXIDES ZNX2O4 X
• OPTICAL-PROPERTIES
• ELECTRONIC-STRUCTURE
• MGAL2O4 SPINEL
• 1ST-PRINCIPLES SIMULATION
• POTENTIAL CALCULATIONS
• PRESSURE
• GA
• AL
• EXCHANGE

The structural, electronic, elastic and optical properties of Ga-doped MgAl2O4 spinel oxides MgGaxAl(2-x)O4 (x from 0 to 1.5) have been studied using the pseudopotential plane-wave approach based on density functional theory. The ground state of MgGaxAl(2-x)O4 (x from 0.5 to 1.5) has been examined and it is predicted that MgGa0.5Al1.5O4 has normal spinel configuration, while MgGaAlO4 and MgGa1.5Al0.5O4 have inverse spinel configuration. The lattice constants of MgGaxAl(2-x)O4 increase with increasing x, while the internal parameter decreases. Calculations of the elastic properties show that these compounds are mechanically stable. The optical properties show that these materials are all transparent in the visible wavelengths region.

• 出版日期2015-11-2
• 单位昆明理工大学