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Int. J. Mol. Sci. 2015, 16(4), 8151-8167;

From ELF to Compressibility in Solids

MALTA-Consolider Team, Universidad de Oviedo, E-33006 Oviedo, Spain
Université Pierre et Marie Curie, Univ Paris 06, UMR 7616, Laboratoire de Chimie Théorique, F-75005 Paris, France
Centre National de la Recherche Scientifique, Unité Mixte de Recherche 7616, Laboratoire de Chimie Théorique, F-75005 Paris, France
Departamento de Química Física y Analítica, Universidad de Oviedo, E-33006 Oviedo, Spain
Departamento de Física Teórica, Universidad de Valladolid, E-47011 Valladolid, Spain
Author to whom correspondence should be addressed.
Academic Editor: Abhijit Chatterjee
Received: 15 January 2015 / Revised: 16 March 2015 / Accepted: 18 March 2015 / Published: 13 April 2015
(This article belongs to the Special Issue Chemical Bond and Bonding 2015)
Full-Text   |   PDF [197 KB, uploaded 13 April 2015]   |  


Understanding the electronic nature of materials’ compressibility has alwaysbeen a major issue behind tabulation and rationalization of bulk moduli. This is especiallybecause this understanding is one of the main approaches to the design and proposal of newmaterials with a desired (e.g., ultralow) compressibility. It is well recognized that the softestpart of the solid will be the one responsible for its compression at the first place. In chemicalterms, this means that the valence will suffer the main consequences of pressurization.It is desirable to understand this response to pressure in terms of the valence properties(charge, volume, etc.). One of the possible approaches is to consider models of electronicseparability, such as the bond charge model (BCM), which provides insight into the cohesionof covalent crystals in analogy with the classical ionic model. However, this model relies onempirical parametrization of bond and lone pair properties. In this contribution, we havecoupled electron localization function (ELF) ab initio data with the bond charge modeldeveloped by Parr in order to analyze solid state compressibility from first principles andmoreover, to derive general trends and shed light upon superhard behavior. View Full-Text
Keywords: ELF; compressibility; energy models ELF; compressibility; energy models

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Contreras-García, J.; Marqués, M.; Menéndez, J.M.; Recio, J.M. From ELF to Compressibility in Solids. Int. J. Mol. Sci. 2015, 16, 8151-8167.

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