Electronic and thermodynamic properties of lanthanum tetraboride on low-temperature experimental and ab-initio calculation data

Abstract

The characteristics of the electronic and phonon subsystems of lanthanum tetraboride (LaB4) studied using first-principles calculations. The calculated lattice parameters, as well as the positions of atomic, are satisfactorily consistent with the experimental data. The partial densities of states, band structure, Fermi surface, phonon dispersion curve of LaB4 are calculated and analysed. The reliability of the calculation results is confirmed by a satisfactory agreement between the calculated thermodynamic parameters of LaB4 (temperature changes in heat capacity, entropy, Grüneisen parameter and volume modulus) with experimental data.