Two hydrogen-rich materials, H 3 S and LaH 10, synthesized at megabar pressures, have
revolutionized the field of condensed matter physics providing the first glimpse to the …

Thanks to the development of experimental high-pressure techniques and methods for
crystal-structure prediction based on quantum mechanics, in the past decade, numerous …

Metal-containing silicides are of fundamental interests in the fields of physics, chemistry, and
material science due to their exotic structures and unique properties, such as electride state …

The preparation of compounds with novel atomic oxidation states and emergent properties
is of fundamental interest in chemistry. As s-block elements, alkali-earth metals invariably …

Diamond Si is a semiconductor with an indirect band gap that is the basis of modern
semiconductor technology. Although many metastable forms of Si were observed using …

Using an ab initio evolutionary structural search, we predict two novel crystalline phases in
the HNO ternary phase diagram at high pressure, namely, NOH 4 and HNO 3 (nitric acid) …

Density functional theory, in conjunction with the quasi-harmonic approximation, has been
used to study the equilibrium between the orthorhombic and tetragonal phases of Ba3Ge4 …

Barium disilicide (BaSi2) has been regarded as a promising absorber material for high-
efficiency thin-film solar cells. However, it has confronted issues related to material synthesis …

BaSi3 is obtained at pressures between 12 (2) and 15 (2) GPa and temperatures from 800
(80) and 1050 (105) K applied for one to five hours before quenching. The new trisilicide …

Pressure always plays an important role in influencing the structure configuration and
electronic properties of materials. Here, combining density function theory and structure …