hybrid-DFT, Surface slab, Hydrogen storage, Gravimetric storage capacity, Desorption temperature
DFT, Hubbard potential, Electronic structure, Half-metal, thermodynamics
GGA, GGA+SOC, Thermoelectric, Piezoelectric, Absorption coefficient, Figure of merit
Wide band gap, GGA, Meta-GGA, Optical Absorption, Piezoelectric
Halide-perovskite, DFT, band-gap, dielectric polarization, piezoelectric constant
Electronic properties, Mechanical properties, Piezoelectric properties, Band energy, GGA, CRYSTAL17
hybrid-DFT, Band structure, semiconductor, thermoelectric, piezoelectric
DFT, spintronics, Heusler alloy, Slater-Pauling rule
Wien2K, Heusler alloy, Slater-Pauling rule, Halfmetallicity
