Abstract
PurposeNanocrystalline LaB6, NdB6, Nd-doped LaB6 and La-doped NdB6 have been studied using the density functional theory (DFT) to study their electronic, optical and mechanical characteristics. The purpose of this paper is to address this issue.Design/methodology/approachNanocrystalline LaB6, NdB6, Nd-doped LaB6 and La-doped NdB6 have been studied using the DFT to study their electronic, optical and mechanical characteristics. The calculated lattice constants of LaB6, NdB6, Nd-doped LaB6 and La-doped NdB6 were 4.157, 4.118, 4.267 and 4.449, respectively. The lattice constant of La7Nd1B6 was increased when Nd is doped into LaB6. B p comprised the uppermost valence bands (VBs), whereas B s comprised the lowermost conduction bands (CBs). The authors’ results showed that La doping reduced the work function of NdB6 and increased its thermionic emission characteristics.FindingsThe authors’ results showed that La doping reduced the work function of NdB6 and increased its thermionic emission characteristics.Originality/valueThe work function of LaB6 was 2.7 eV, which is higher than that of La1Nd7B6 (2.64 eV).
Subject
Mechanical Engineering,Mechanics of Materials,General Materials Science,Modeling and Simulation
Reference26 articles.
1. Low temperature resistivity of rare-earth hexaborides;Physics Letters A,1984
2. Magnetoresistance and magnetic ordering in praseodymium and neodymium hexaborides;Journal of Experimental and Theoretical Physics,2009
3. Rare earth hexaboride nanowires: general synthetic design and analysis using atom probe tomography;Chemistry of Materials,2011
4. Hexaboride ceramics as PEMFC electrode catalysts supports;ECS Transactions,2006
5. Surface resonance of the (2 × 1) reconstructed lanthanum hexaboride (001)-cleavage plane: a combined STM and DFT study;Physical Review B: Condensed Matter,2019