We review the thin film growth, chemistry, and physical properties of Group 4–6 transition-
metal diboride (TMB 2) thin films with AlB 2-type crystal structure (Strukturbericht designation …

A first-principles calculations, based on the norm-conserving pseudopotentials and the
density functional theory (DFT) and the density functional perturbation theory (DFPT) as …

Synthesizing and designing novel hard material is still a huge challenge to industrial
applications. In this paper, the influence of B concentration on the structural stability, elastic …

On the basis of the first-principles techniques, we perform the structure prediction for MoB2.
Accordingly, a new ground-state crystal structure WB2 (P 63/mmc, 2 fu/cell) is uncovered …

The electronic structure, optical and x-ray absorption spectra, angle dependence of the
cyclotron masses and extremal cross sections of the Fermi surface, phonon spectra, electron …

We investigate the electronic structure and elastic properties of TiB2 and ZrB2. The
electronic properties are computed within the framework of density functional theory (DFT) …

The structural, vibrational, phonon and thermodynamic properties of TiC, ZrC and HfC have
been investigated by first-principles calculations using the plane-wave pseudopotential …

Molybdenum borides are currently raising great expectations for superhard materials, but
their crystal structures and mechanical behaviors are still under discussion. Here, we report …

The stability, electronic and phonon structures, mechanical and thermodynamic properties
as well optical spectra of the Ti 1− x Zr x B 2 solid solutions were investigated in the …

We have studied structural, elastic, and lattice dynamical properties of the LuB2, LuB4, and
LuB12 compounds by using the plane-wave pseudopotential approach to the density …