ﻻ يوجد ملخص باللغة العربية
Lattice vibrations of the wurtzite-type AlN have been studied by Raman spectroscopy under high pressure up to the structural phase transition at 20 GPa. We have shown that the widely debated bond-bending E_2^1 mode of w-AlN has an abnormal positive pressure shift up to the threshold of the phase transition, whereas in many tetrahedral semiconductors the bond-bending modes soften on compression. This finding disagrees with the results of ab initio calculations, which give a normal negative pressure shift. Combination of high dynamical and low thermodynamical stability of AlN breaks the correlation between the mode Gruneisen parameters for the bond-bending modes and the transition pressure, which holds for CdS, InP, ZnO, ZnTe, ZnSe, ZnS, Ge, Si, GaP, GaN, SiC and BeO.
A comparative computational study of stability of candidate structures for an as yet unknown silver dichloride AgCl2 is presented. It is found that all considered candidates have a negative enthalpy of formation, but are unstable towards charge trans
The Kitaev model of spin-1/2 on a honeycomb lattice supports degenerate topological ground states and may be useful in topological quantum computation. Na$_{2}$IrO$_{3}$ with honeycomb lattice of Ir ions have been extensively studied as candidates fo
Nitrogen oxides are textbook class of molecular compounds, with extensive industrial applications. Nitrogen and oxygen are also among the most abundant elements in the universe. We explore the N-O system at 0 K and up to 500 GPa though ab initio evol
Concurrent molecular dynamics simulations and ab initio calculations show that densification of silica under pressure follows a ubiquitous two-stage mechanism. First, anions form a close-packed sub-lattice, governed by the strong repulsion between th
Melting of orthorhombic boron silicide B6Si has been studied at pressures up to 8 GPa using in situ electrical resistivity measurements and quenching. It has been found that in the 2.6-7.7 GPa range B6Si melts congruently, and the melting curve exhib