From the 1 of 18 linked papers with an AI index.
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18 papers
Two state model for critical points and the negative slope of the melting-curve
Graeme J. Ackland, Hongxiang Zong, Victor Naden Robinson Sandro Scandolo +1
We present a thermodynamic model which explains the presence of a negative slope in the melt curve, as observed in systems as diverse as the alkali metals and molecular hydrogen at…
{\it Ab initio} determination of the phase diagram of CO at high pressures and temperatures
Beatriz H. Cogollo-Olivo, Sananda Biswas, Sandro Scandolo +1
The experimental study of the CO phase diagram is hampered by strong kinetic effects leading to wide regions of metastability and to large uncertainties in the location of phas…
Collective spin 1 singlet phase in high pressure oxygen
Y. Crespo, M. Fabrizio, S. Scandolo +1
Oxygen, one of the most common and important elements in nature, has an exceedingly well explored phase diagram under pressure, up and beyond 100 GPa. At low temperatures, the low…
High pressure phases of crystalline tellurium
Carlo Marini, Daniele Chermisi, Michela Lavagnini +4
A study of high pressure solid Te was carried out at room temperature using Raman spectroscopy and Density Functional Theory (DFT) calculations. The analysis of the P-dependence of…
Melting slope of MgO from molecular dynamics and density functional theory
Paul Tangney, Sandro Scandolo
We combine density functional theory (DFT) with molecular dynamics simulations based on an accurate atomistic force field to calculate the pressure derivative of the melting temper…
Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
P. Giannozzi, S. Baroni, N. Bonini +30
Quantum ESPRESSO is an open‑source software suite for performing density‑functional theory calculations of electronic structure and materials properties using plane‑wave and pseudo…