title: First-principles study of the electronic and optical properties of a new metallic MoAlB.
abstract: The structural, elastic, electronic and optical properties of MoAlB were investigated by first-principles calculations. The hardness of MoAlB is 12.71 GPa, which is relatively softer and easily machinable compared to the other borides. The analysis of the band structure and density (DOS) of states indicates that MoAlB has a metallic nature. The analysis of the electron localization function (ELF) shows that the Mo-B bond is a polar covalent bond with a short distance, which may increase the stability of the compound. The calculation of the phonon frequencies confirms the dynamical stability of MoAlB. Optical properties of MoAlB are investigated. In the energy range up to ~19 eV, MoAlB possesses high reflectivity and has the strongest absorption in the energy range of 0-23.0 eV. In addition, the plasma frequency of MoAlB is 20.4 eV and MoAlB can change from a metallic to a dielectric response if the incident light has a frequency greater than 20.4 eV.
authors.affiliation: College of Physics and Engineering, Henan University of Science and Technology, Luoyang 471023, China.|Department of Chemistry and Center for Molecular Simulation, University of Calgary, Calgary, Alberta, T2N1N4 Canada.
authors.forename: Xiaohong
authors.initials: X
authors.lastname: Li
authors.affiliation: College of Physics and Engineering, Henan University of Science and Technology, Luoyang 471023, China.
authors.forename: Hongling
authors.initials: H
authors.lastname: Cui
authors.affiliation: College of Physics and Engineering, Henan University of Science and Technology, Luoyang 471023, China.
authors.forename: Ruizhou
authors.initials: R
authors.lastname: Zhang