First-principles calculations of the epsilon phase of solid oxygen

Automating First-Principles Phase Diagram Calculations

Devising a computational tool that assesses the thermodynamic stability of materials is among the most important steps required to build a “virtual laboratory”, where materials could be designed from first-principles without relying on experimental input. Although the formalism that allows the calculation of solid state phase diagrams from first principles is well established, its practical imp...

First-principles calculations of the phase stability of TiO2

First-principles calculations of the phase stability of TiO2 Joseph Muscat, Varghese Swamy, and Nicholas M. Harrison CSIRO Minerals, Box 312, Clayton South, Victoria 3169, Australia CRCT, Ecole Polytechnique de Montreal, C.P. 6079, succursale Centre-Ville, Montreal, Quebec H3C 3A7, Canada CCLRC Daresbury Laboratory, Daresbury, Warrington, WA4 4AD, United Kingdom and Department of Chemistry, Imp...

Phase stability of ScN-based solid solutions for thermoelectric applications from first-principles calculations

First Principles Calculations

Calculations of the linestrengths and transition frequencies of the forbidden pure rotational spectrum of Hz in the vibrationally excited v2 state are presented. These transitions occur in the far-infrared region, and their observation may be complicated by vi u2 difference transitions. Examples of these are also given. Forbidden rovibrational transition frequencies and linestrengths have also ...

Li-Fe-P-O2 Phase Diagram from First Principles Calculations

We present an efficient way to calculate the phase diagram of the quaternary Li-Fe-P-O2 system using ab initio methods. The ground-state energies of all known compounds in the Li-Fe-P-O2 system were calculated using the generalized gradient approximation (GGA) approximation to density functional theory (DFT) and the DFT+U extension to it. Considering only the entropy of gaseous phases, the phas...