DFT calculations

PRB, 94 (2), 024104 (2016).

We have shown computationally that α-PbF₂undergoes a pressure-induced isosymmetric phase transition from cotunnite to a Co₂Si-type structure through consideration of atomic distances and bonding changes with compression. Upon laser heating (experiments) above 25.9 GPa, the Co₂Si-type phase begins to transform to the hexagonal, 11-coordinated, Ni₂In-type.

JPCM, 25 (12), 125401 (2013).

We investigated the electronic structure and the mechanism of the pressure induced phase transition of beryllium selenide (BeSe) using static DFT calculations and constant pressure FPMD. he MD simulation reveals the structural pathway (cubic → orthorhombic → monoclinic → hexagonal), leading from the zinc blende to the NiAs phase.

APL, 101 (4), 042106 (2012).

Using first-principles calculations, we showed that Mg energetically prefers to substitute Zn atoms rather than occupying interstitialoctahedral or tetrahedral sites in ZnO structure. In agreement with available experimental data, Mg substitutions resulted in contraction along c-axis and extension along a-axis in wurtzite ZnO.