High-throughput first-principles calculations as a powerful guiding tool for materials engineering: Case study of the AB2X4 (A = Be, Mg, Ca, Sr, ba; B = Al, Ga, in; X = O, S) spinel compounds

Content Provider	Semantic Scholar
Author	Wang, Yongjie Chen, Wenbo Yang, Dong Wook Tian, Ya Ma, Chong-Geng Dramićanin, Miroslav D. Brik, Mikhail G.
Copyright Year	2019
Abstract	Abstract Modern methods of theoretical and experimental materials engineering can be greatly facilitated by reliably established guiding trends that set directions for a smart search for new materials with enhanced performance. Those trends can be derived from a thorough analysis of large arrays of the experimental data, obtained both experimentally and theoretically. In the present paper, the structural, elastic, and electronic properties of 30 spinel compounds AB2X4 (A = Be, Mg, Ca, Sr, Ba; B = Al, Ga, In; X = O, S) were investigated using the CRYSTAL14 program. For the first time the lattice constants, bulk moduli, band gaps and density of states for these 30 spinels were systematically calculated and analyzed. Influence of the cation and anion variation on the above-mentioned properties was highlighted. Several relations between lattice constants, bulk modulus and ionic radii, electronegativities of constituting ions were found. Several linear equations are proposed, which provide a convenient way to predict the lattice constants and bulk moduli of isostructural spinels.
Starting Page	102180
Ending Page	102180
Page Count	1
File Format	PDF HTM / HTML
DOI	10.1016/j.rinp.2019.102180
Volume Number	13
Alternate Webpage(s)	http://vinar.vin.bg.ac.rs/bitstream/handle/123456789/8091/10.1016@j.rinp.2019.102180.pdf?isAllowed=y&sequence=1
Alternate Webpage(s)	https://doi.org/10.1016/j.rinp.2019.102180
Language	English
Access Restriction	Open
Content Type	Text
Resource Type	Article