Understanding the interplay between various design strategies (for instance, bonding
heterogeneity and lone pair induced anharmonicity) to achieve ultralow lattice thermal …

It is well known that the lattice thermal conductivity of the vast majority of bulk materials
increases under compressive strain and decreases under tensile strain. In this paper, taking …

Lattice thermal conductivity (κL) is of great scientific interest for the development of efficient
energy conversion technologies. Therefore, microscopic understanding of phonon transport …

The processes involved in the high-pressure phases of Sr–S compounds and the pressure-
induced decomposition into strontium and sulfur are investigated using a structure prediction …

Materials with an extreme lattice thermal conductivity (κl) are indispensable for thermal
energy management applications. Layered materials provide an avenue for designing such …

In the present era, the energy sector is undergoing an intense transformation, which
encourages numerous research efforts aimed at reducing and reusing energy waste. One of …

The current study reports the pressure-driven phase change, and electronic and thermal
properties of strontium oxide (SrO) and barium oxide (BaO) under pressure in different …

Alkaline-earth metal oxides, MgO and CaO dominate Earth's lower mantle, therefore,
exploring high-pressure behavior of these compounds is of significant geophysical research …

The study focuses on investigating the half-metallic ferromagnetic (HMF) behavior in 4d
transition metal (TM)–doped MgSe with a zinc-blende crystal structure. The calculations are …

Electron-phonon (Ep) coupling incorporated density functional theory (DFT) based
investigation of structural, electronic and vibrational properties of bulk MgSe and MgTe is …