Uranium at high pressure from first principles

Superconducting high-pressure phase of platinum hydride from first principles

Xiang-Feng Zhou ( ),1,2 Artem R. Oganov,3,4 Xiao Dong ( ),1 Lixin Zhang ( ),1 Yongjun Tian( ),5 and Hui-Tian Wang ( )1,2,* 1School of Physics and Key Laboratory of Weak-Light Nonlinear Photonics, Nankai University, Tianjin 300071, China 2National Laboratory of Solid State Microstructures, Nanjing University, Nanjing 210093, China 3Department of Geosciences, Department of Physics and Astronomy, ...

High-pressure phases of FeTiO3 from first principles

The structural, elastic, and electronic properties of the high-pressure FeTiO3 polymorphs and their relative phase stability under pressure are investigated using hybrid exchange density functional theory. For the currently known phases the computed structural and elastic parameters are in good agreement with those observed, as is the predicted stability of the phases. The transformation of the...

Novel superconducting skutterudite-type phosphorus nitride at high pressure from first-principles calculations

State of the art variable composition structure prediction based on density functional theory demonstrates that two new stoichiometries of PN, PN3 and PN2, become viable at high pressure. PN3 has a skutterudite-like Immm structure and is metastable with positive phonon frequencies at pressures between 10 and 100 GPa. PN3 is metallic and is the first reported nitrogen-based skutterudite. Its met...

First - principles investigation of uranium monochalcogenidesA

Stability of rhombohedral phases in vanadium at high-pressure and high-temperature: first-principles investigations

The pressure-induced transition of vanadium from BCC to rhombohedral structures is unique and intriguing among transition metals. In this work, the stability of these phases is revisited by using density functional theory. At finite temperatures, a novel transition of rhombohedral phases back to BCC phase induced by thermal electrons is discovered. This reentrant transition is found not driven ...