Crystal structure optimisation using an auxiliary equation of state

Journal of Chemical Physics

Volumn 143, Issue 18, 2015, Pages

  Jackson, Adam J ^a   Skelton, Jonathan M ^a   Hendon, Christopher H ^a   Butler, Keith T ^a   Walsh, Aron ^a,b  

^a University of Bath   (United Kingdom)

^b Yonsei University   (South Korea)

Author keywords

[No Author keywords available]

Indexed keywords

COPPER COMPOUNDS; CURVE FITTING; DEGREES OF FREEDOM (MECHANICS); DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; EQUATIONS OF STATE; II-VI SEMICONDUCTORS; IV-VI SEMICONDUCTORS; LEAD COMPOUNDS; METAL-ORGANIC FRAMEWORKS; NARROW BAND GAP SEMICONDUCTORS; ORGANOMETALLICS; SEMICONDUCTING TIN COMPOUNDS; SEMICONDUCTING ZINC COMPOUNDS; SHAPE OPTIMIZATION; STRUCTURAL OPTIMIZATION; TELLURIUM COMPOUNDS; TIN COMPOUNDS; WIDE BAND GAP SEMICONDUCTORS; ZINC SULFIDE;

ANALYTICAL GRADIENTS; DENSITY FUNCTIONALS; EFFICIENT OPTIMISATION; LOW SYMMETRY CRYSTALS; QUATERNARY SEMICONDUCTORS; SINGLE-POINT CALCULATIONS; STANDARD PROCEDURES; STRUCTURE OPTIMISATION;

CRYSTAL SYMMETRY;

EID: 85006010484     PISSN: 00219606     EISSN: 10897690     Source Type: Journal    
DOI: 10.1063/1.4934716     Document Type: Article

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68. See supplementary material at http://dx.doi.org/10.1063/1.4934716 for Python code providing a reference implementation of this method is available at http://github.com/wmd-bath/rvo; a snapshot as of this publication is available at DOI: 10.5281/zenodo.31940. This includes a program to generate the plots in this publication from the binary chalcogenide data. Calculation data has been deposited online with Figshare at the DOI: 10.6084/m9.figshare.1468388. Raw output files from the hybrid DFT calculations are made available for CZTS and HKUST-1, and energy-volume curves are available for all the systems. The full set of graphs and fitting parameters for PbS, PbTe, ZnS, and ZnTe are also included as supplementary data with this paper.