Structural, Elastic, Electronic Properties and Interatomic Interactions in Metallic Tetraboride Series MB4 (M = Ru, Rh, Pd, Os, Ir, and Pt) Obtained from FLAPW–GGA Calculations

详细

The report presents the results of systematic first-principle FLAPW–GGA calculations of a series of metallic tetraborides MB₄ (where M = Ru, Rh, Pd, Os, Ir, and Pt) with space groups Pmmn, Immm, R-3m, and Pnnm. Their equilibrium structural parameters, cohesion and formation energies, elastic constants, anisotropies, Vickers microhardnesses, Debye temperatures, sound velocities, as well as electronic properties and interatomic interactions are estimated and analyzed as compared to each other and the available theoretical data.