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Formation energies of complexes of hydrogen and carbon atoms with vacancy in fcc aluminum from first-principlesThe DFT calculations are performed to investigate the interactions of hydrogen and carbon atoms

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

GaN HEMT Thermal Characteristics Evaluation Using an Integrated Approach Based on the Combined Use of First-Principles and Device Simulations. Calculation were using an proposed integrated approach based on the combined use of first-principles

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 calculations of the amplitudes of the electron transition from a ligand to the 5d shell of Yb3+: KZnF3 of an electron from a ligand to the 5d shell of a rare-earth ion are calculated from first principles

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

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