Abstract
We have carried out density functional theory to study the lattice constants and electronic properties of LaB6, NdB6, Nd-doped LaB6, and La-doped NdB6. The lattice constant, intra-octahedral bond, inter-octahedral boron bond, and positional parameter (z) were calculated for LaB6, La7Nd1B6, La1Nd7B6, and NdB6. Our results show that the doped Nd increases the lattice constant of La7Nd1B6. Likewise, La-doping leads to an increase in the lattice constant of the La1Nd7B6. The PDOSs of LaB6, B of LaB6, La7Nd1B6, B of La7Nd1B6, La1Nd7B6, B of La1Nd7B6, NdB6, and B of NdB6 were calculated. La d-electron bands cross the Fermi energy, showing classical conductor behavior. The charge density results indicate that light and dark colors 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. Weak peaks are also observed for La1Nd7B6. Thus, ternary REB6 has good potential for many applications. This article reports an investigation of the electronic features and structural parameters of binary and ternary hexaborides.
Highlights
Rare-earth hexaborides (REB6) are commonly used in various high-energy optical devices and field electron emitter systems because of their superior properties such as high chemical stability, high melting point, high mechanical strength, high brightness, low work function, low volatility, conductibility, small visual dimensions and long lifetimes [1]
Ab initio material modelling based on density functional theory (DFT) was performed quantum espresso software (QE) packages based on modelling the material at nanoscales or on an atomic scale [18]
Xiao et al investigated the optical features of LaB6 using first-principles DFT calculations
Summary
Rare-earth hexaborides (REB6) are commonly used in various high-energy optical devices and field electron emitter systems because of their superior properties such as high chemical stability, high melting point, high mechanical strength, high brightness, low work function, low volatility, conductibility, small visual dimensions and long lifetimes [1]. REB6 has a cubic CsCl-type structure with a space group of Pm-3m symmetry, in which a rare-earth (RE) ion occupies the Cs site, and the B6 octahedron is located on the Cl site. REB6 compounds include LaB6, CeB6, PrB6, NdB6, PmB6, SmB6, EuB6, GdB6, TbB6, DyB6, HoB6, ErB6, TmB6, YbB6, LuB6, ScB6 and YB6. LaB6 has low volatility, CeB6 indicates a typical dense Kondo behavior, PrB6 shows high density, NdB6 has low magnification, SmB6 is a typical valence semiconductor and GdB6 has the lowest work function among REB6 compounds [2]
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