High-pressure crystal structures of TaAs from first-principles calculations

Optical properties of calcium under pressure from first-principles calculations

Ion Errea,1,2,3,* Bruno Rousseau,2,3,† Asier Eiguren,1,2 and Aitor Bergara1,2,3 1Materia Kondentsatuaren Fisika Saila, Zientzia eta Teknologia Fakultatea, Euskal Herriko Unibertsitatea UPV/EHU, 644 Postakutxatila, 48080 Bilbao, Basque Country, Spain 2Donostia International Physics Center (DIPC), Manuel de Lardizabal Pasealekua 4, 20018 Donostia, Basque Country, Spain 3Centro de Fı́sica de Materi...

Ordered structures in rhenium binary alloys from first-principles calculations.

Rhenium is an important alloying agent in catalytic materials and superalloys, but the experimental and computational data on its binary alloys are sparse. Only 6 out of 28 Re transition-metal systems are reported as compound-forming. Fifteen are reported as phase-separating, and seven have high-temperature disordered σ or χ phases. Comprehensive high-throughput first-principles calculations pr...

Elastic Properties of Tricalcium Aluminate from High-Pressure Experiments and First-Principles Calculations

Juhyuk Moon, Seyoon Yoon, Renata M. Wentzcovitch, Simon M. Clark, and Paulo J.M. Monteiro Department of Civil and Environmental Engineering, University of California, Berkeley, California 94720 Department of Chemical Engineering and Materials Science, University of Minnesota, Minneapolis, Minnesota 55455 Advanced Light Source, Lawrence Berkeley National Laboratory, Berkeley, California 20015 De...

High-Pressure Properties of Several Narrow Bandgap Semiconductors from First-Principles Calculations

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...