UFAS1 PLATFORM EVENTS, International Conference on Materials Science ICMS2018

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Structural, electronic, optical, elastic and thermal properties of La2GaN3
Adel Mejhed

Last modified: 2018-07-22

Abstract


We report on results of first principle calculations on La2GaN3. Equilibrium lattice parameters a, c, β and V were calculated, the results are in good agreement with experimental data. Elastic constants Cij for single crystal;  the deduced parameters bulk modulus B, shear modulus G, Young modulus E and the compressibility coefficients χa, χc, χv for polycrystalline aggregate were also presented.  Bonding nature and bonds strength were discussed based on two points of view. Firstly, from the pressure effect on the structural parameters and the relative change of the bonds length. Secondly, from the electronic aspect based on the partial densities of states and the electronic charge distribution. La2GaN3 has an indirect band gap energy of 1.3 eV which decreases with increasing pressure. Thermodynamic properties such as Debye temperature θD, heat capacities (Cv and Cp) and expansion coefficient αV were investigated based on the quasi-harmonic Debye model. Dielectric optical function, refractive index and absorption coefficient suggest that this compound is promising candidate for photovoltaic applications due to its high absorption of solar radiation in the visible range .