Machine learning lattice constants for spinel compounds
Sign Up to like & getrecommendations! Published in 2020 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2020.137993
Abstract: Abstract Spinels can house a large variety of elements into the crystal structure. As a crystallographic parameter, the lattice constant, a, is highly sought in further investigations into materials properties. Experimental approaches to obtain the… read more here.
Keywords: constants spinel; lattice constants; learning lattice; machine learning ... See more keywords
Structural, elastic, thermodynamic, electronic, optical and thermoelectric properties of MgLu2X4 (X= S, Se) spinel compounds from ab-initio calculations
Sign Up to like & getrecommendations! Published in 2021 at "Materials Science in Semiconductor Processing"
DOI: 10.1016/j.mssp.2021.105766
Abstract: Abstract Computational investigations, concerning structural, elastic, electronic, optical, and thermometric properties of the MgLu2X4 (X = S, Se) spinel compounds are performed. The calculations are carried out by employing the first-principles L(APW + lo) method designed within density functional… read more here.
Keywords: properties mglu2x4; structural elastic; mglu2x4 spinel; electronic optical ... See more keywords
External pressure effect on the electronic, optical and thermoelectric properties of the CdY2Ch4 (Ch = S, Se) spinel compounds: Via modified Becke–Johnson (mBJ) exchange potential
Sign Up to like & getrecommendations! Published in 2018 at "Physica B: Condensed Matter"
DOI: 10.1016/j.physb.2018.06.006
Abstract: Abstract We report the results of the FP-APW + lo calculations of the structural, electronic, optical and thermo-electric properties of the CdY 2 Ch 4 ( Ch = S, Se) compounds under hydrostatic pressure effect. The calculated ground… read more here.
Keywords: thermoelectric properties; electronic optical; pressure effect; external pressure ... See more keywords
Modeling and prediction of lattice parameters of binary spinel compounds (AM2X4) using support vector regression with Bayesian optimization
Sign Up to like & getrecommendations! Published in 2021 at "New Journal of Chemistry"
DOI: 10.1039/d1nj01523k
Abstract: The lattice constants of spinel compounds AM2X4 are correlated with the constituent elemental properties using support vector regression (SVR) optimized with Bayesian optimization. read more here.
Keywords: compounds am2x4; vector regression; support vector; bayesian optimization ... See more keywords