Ab initio crystal structure prediction by combining symmetry analysis representations and total energy calculations. An insight into the structure of Mg(BH4)2.

Content Provider	Semantic Scholar
Author	Caputo, Riccarda Kupczak, Arkadiusz Sikora, Wieslawa Tekin, Adem
Copyright Year	2013
Abstract	In materials science there is an increasing need for developing a robust and reliable first-principle approach capable of predicting crystal structures, by taking only the stoichiometry as an input. We integrate several methodologies to tackle this problem including quantum chemistry cluster calculations, simulated annealing algorithm for structure modelling, density functional theory total energy calculations and symmetry group analysis. A case study is Mg(BH(4))(2) in the aim to find the reasons for discrepancies between theoretically and experimentally proposed structures. In addition to new stable monoclinic, orthorhombic and tetragonal structures, a cubic one is suggested as a possible high energy structure. Moreover, the symmetry group analysis makes possible to link symmetry-related structures via group-subgroup relations, and subsequently identify local minima on the Potential Energy Surface.
File Format	PDF HTM / HTML
DOI	10.1039/c2cp43090h
PubMed reference number	23235800
Journal	Medline
Volume Number	15
Issue Number	5
Alternate Webpage(s)	http://www.rsc.org/suppdata/cp/c2/c2cp43090h/c2cp43090h.pdf
Alternate Webpage(s)	https://doi.org/10.1039/c2cp43090h
Journal	Physical chemistry chemical physics : PCCP
Language	English
Access Restriction	Open
Content Type	Text
Resource Type	Article