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Alkali subhalides: high-pressure stability and interplay between metallic and ionic bondsElectronic supplementary information (ESI) available: Details on computational methods (ESI 1); structures and phonon dispersion curves for the newly discovered NaxCl compounds (ESI 2); results for NaxCl compounds not shown in the main text (ESI 3); results for alkali subhalides A3Y not shown in the main text (ESI 4); structures and density of states for Na6Bi (ESI 5); structures and density of states for Li5B (ESI 6); B3LYP and M06L results for Imma-Na2Cl (ESI 7). See DOI: 10.1039/c5cp06026e
Online Contents | 2016| -
Theoretical and experimental evidence for a post-perovskite phase of MgSiO3 in Earth's D" layer
Free accessArXiv | 2009| -
Alkali subhalides: high-pressure stability and interplay between metallic and ionic bonds
National licenceRoyal Society of Chemistry | 2016| -
Alkali subhalides: high-pressure stability and interplay between metallic and ionic bonds
British Library Online Contents | 2016| -
New metastable Al2SiO5 polymorphs: unexpected results of theoretical calculations
Free accessIUCr | 2002| -
Theory of Minerals at High and Ultrahigh Pressures: Structure, Properties, Dynamics, and Phase Transitions
British Library Conference Proceedings | 2004| -
Discovery of gamma -B~2~8, a Novel Boron Allotrope with Partially Ionic Bonding
British Library Conference Proceedings | 2011| -
Novel stable compounds in the Mg-O system under high pressure
British Library Online Contents | 2013| -
Evolutionary metadynamics: a novel method to predict crystal structures
British Library Online Contents | 2012| -
The elastic constants of MgSiO3 perovskite at pressures and temperatures of the Earth's mantle
Free accessArXiv | 2009| -
Mechanisms of Al3+ incorporation in MgSiO3 post-perovskite at high pressures
British Library Online Contents | 2006| -
Crystal structure prediction using ab initio evolutionary techniques: principles and applications
Free accessArXiv | 2009| -
Valence state and spin transitions of iron in Earth's mantle silicates
British Library Online Contents | 2006|
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