First-principles study of electronic and vibrational properties ofBaHfN2

First-Principles Study of Structure, Electronic and Optical Properties of HgSe in Zinc Blende (B3) Phase

In this paper, the structural parameters, energy bands structure, density ofstates and charge density of HgSe in the Zincblende(B3) phase have been investigated.The calculations have been performed using the Pseudopotential method in theframework of density functional theory (DFT) by Quantum Espresso package. Theresults for the electronic density of states (DOS) show tha...

First-principles study of the electronic and vibrational properties of LiNbO2

In the layered transition metal oxide LiNbO2 the Nb 3+ 4d2 ion is trigonal-prismatically coordinated with O ions, with the resulting crystal field leading to a single band system for low energy properties. A tight-binding representation shows that intraplanar second neighbor hopping t2=100 meV dominates the first neighbor interaction t1=64 meV . The first and third neighbor couplings are strong...

Electronic structure, vibrational spectrum, and thermal properties of yttrium nitride: A first-principles study

First-principles study of electronic and structural properties of CuO

We investigate the electronic and structural properties of CuO, which shows significant deviations from the trends obeyed by other transition-metal monoxides. Using an extended Hubbard-based corrective functional, we uncover an orbitally ordered insulating ground state for the cubic phase of this material, which was expected but, to the best of our knowledge, was not found in the literature. Th...

Structure and electronic properties of single–walled zigzag BN and B3C2N3 nanotubes using first-principles methods

The structure and the electronic properties of single-walled zigzag BN and B3C2N3 nanotubes (n, 0; n=4–10) were investigated using first-principles calculations based on a density functional theory. A plane–wave basis set with periodic boundary conditions in conjunction with Vanderbilt ultrasoft pseudo-potential was employed. The energy gap of ZB3C<su...