Laxnd8-Xb6 (X=0,1,7,8) : A Computational Material Study

The Nd doped LaB6 and La doped NdB6 was successfully synthesized from La2O3–B2O3–Mg blends by mechanochemical method. The Nd doped affects on crystal structure and electronic features were studied employing DFT. The high-energy ball milling carried out the synthesis reaction. The process control material and milling duration were investigated. The lattice constant, intra-octahedral bond, inter-octahedral boron bond and positional parameter(z) were calculated for LaB6, La7Nd1B6, La1Nd7B6 and NdB6. The electronic properties results indicate that the lattice constant of La7Nd1B6 and La1Nd7B6 are increase when Nd doping. The PDOS of LaB6, B of LaB6, La7Nd1B6, B of La7Nd1B6, La1Nd7B6, B of La1Nd7B6, NdB6 and B of NdB6 were calculated. La d-electron bands show typical conductive behavior as they pass fermi energy. Also the charge density was studied. Light and dark colour show high and low intensity zones respectively. La1Nd7B6 has a low density region and LaB6 has a high density region. The LaB6 midpoint has strong charge density peaks. There are also weak peaks at the La1Nd7B6. Thus, ternary REB6 have good promising potential for many application. This article reports on a investigate of the electronic features and the structure parameters of the binary and ternary hexaboride