The calculation of structural, elastic and phase stability properties of minerals using first principles techniques: A comparison of HF, DFT and Hybrid functional treatments of exchange and correlation

Keywords

Hybrid functional, Density functional theory, Ab initio, Benchmark (surveying), Local-density approximation

References

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• Elastic Moduli of Diamond as a Function of Pressure and TemperatureH. J. McSkimin, P. Andreatch — 1972
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Cited by

• First principles studies of the surface of galena PbSJ. Muscat, Julian D. Gale — 2003
• Structure and properties of ilmenite from first principlesNick Wilson, J. Muscat, Donald Mkhonto — 2005
• Ab initio quantum-mechanical study of the effects of the inclusion of iron on thermoelastic and thermodynamic properties of periclase (MgO)Isacco Scanavino, Roman Belousov, Mauro Prencipe — 2012
• The Performance of Hybrid Density Functionals in Solid State ChemistryFurio Corà — 2005
• Surface to bulk charge transfer at an alkali metal/metal oxide interfaceR. Lindsay, Ela Michelangeli, Benjamin G. Daniels — 2003
• CRYSTAL: a computational tool for the ab initio study of the electronic properties of crystalsRoberto Dovesi, Roberto Orlando, Bartolomeo Civalleri — 2005
• Structural and magnetic phase transitions in simple oxides using hybrid functionalsMaria Alfredsson, John P. Brodholt, Patrick B. Wilson — 2005
• Methylene Blue Adsorption on the Basal Surfaces of Kaolinite: Structure and Thermodynamics from Quantum and Classical Molecular SimulationJeffery A. Greathouse, Dawn Geatches, Darin Q. Pike — 2015
• Comparison of Multilayer Water Adsorption on the Hydrophobic Galena (PbS) and Hydrophilic Pyrite (FeS2) Surfaces: A DFT StudyJianhua Chen, Xianhao Long, Ye Chen — 2014
• A hybrid-exchange density functional study of the bonding and electronic structure in bulk CuFeS2.Ruth Martínez-Casado, Vincent H.-Y. Chen, Giuseppe Mallia — 2016
• High-pressure silica phase transitions: Implications for deep mantle dynamics and silica crystallization in the protocorePratik Kumar Das, Chris E. Mohn, John P. Brodholt — 2020
• Interaction of water and oxygen with sulfide mineral surfaceJian-hua Chen, Z. Xu, Ye Chen — 2020

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