Based on the first-principles and quasi-harmonic Debye model, the structure, electronic,
optical and thermodynamic properties of XBeF 3 (X= Na, K) crystals at 0∼ 30 GPa are …

In this research, the optical, thermodynamic, mechanical, structural, and electronic
properties of the rubidium niobate have been studied under the effect of pressure using first …

By the first-principles, the mechanical, electronic, and optical properties of NaBeCl 3 cubic
crystal at 0∼ 200 GPa are systematically researched for the first time. The lattice constant of …

The high-pressure phase Na8B x Si46–x (3< x< 5) is the first representative of a borosilicide
crystallizing in the rarely occurring clathrate VIII type structure. Crystals with composition …

Herein, the effects of Cu doping with different concentrations on the stability, elastic
properties, and electronic structure of Mg2Si are investigated by first‐principles calculations …

In this work, we suggest a way to achieve a direct bandgap silicon clathrate by means of
firstprinciples calculations. Effects of biaxial-strain on the physical properties of type-VIII …

In this work, we suggest a way to achieve a direct bandgap silicon clathrate by means of first-
principles calculations. Effects of biaxial-strain on physical properties of type-VIII silicon …

High-pressure experiments on hydrogen-rich compounds provide crucial data for the
rational design of hydrogen storage materials. Ethylenediamine bisborane (EDAB), BH 3 …