First-principles calculations of the hyperfine fields on ligands in fluorides of the lattice from
first principles. Use of the second-quantization method is proposed for such
calculations First-principles study of anisotropic thermal conductivity of GaN, AlN, and Al0.5Ga0.5N nature. We proposed an approach for
calculating the anisotropic thermal conductivity based on harmonic
First-principles calculation of electronic properties of monoelement 2D materialsIn this work we did DFT
calculations to investigation electronic properties of monoelemental 2D
First-principles calculations of the hyperfine fields on ligands in fluorides of the lattice from
first principles. Use of the second-quantization method is proposed for such
calculations Magnetism and dynamic stability of Co, Fe and Cr mononitrides from first principle calculationsMagnetism and dynamic stability of Co, Fe and Cr mononitrides from
first principle calculations First principles calculation of energy levels and spectra for AB4, ABC3 type moleculesFirst principles calculation of energy levels and spectra for AB4, ABC3 type molecules
First principles calculation of rovibrational spectra for SiH4 moleculeFirst principles calculation of rovibrational spectra for SiH4 molecule