Matches in SemOpenAlex for { <https://semopenalex.org/work/W2889968773> ?p ?o ?g. }
- W2889968773 endingPage "265" @default.
- W2889968773 startingPage "255" @default.
- W2889968773 abstract "Abstract The structural, electronic, elastic and thermodynamic properties of oxo- and thio-spinels have been predicted based on the ultrasoft pseudo-potential scheme as implemented in the CASTEP code. The exchange-correlation potential was treated within the generalized gradient approximation (GGA-PBE). The calculated structural parameters such as lattice constants and internal parameters are in good agreement with the available experimental data. The ground state electronic band structure revealed that CuAl 2X4 (X O, S) spinels are direct band gap semiconductors with a transition along Г-Г symmetry points. The calculated values of elastic constants satisfy the Born criteria at ambient conditions and confirm that the spinel structures of CuAl2O4 and CuAl2S4 are mechanically stable. The thiospinel structure may have a phase transition under pressure, due to the negative value of C44. The influence of temperature and pressure on macroscopic characteristics of CuAl2O4 and CuAl2S4 compounds was estimated using the quasi-harmonic Debye model." @default.
- W2889968773 created "2018-09-27" @default.
- W2889968773 creator A5028450538 @default.
- W2889968773 creator A5044875769 @default.
- W2889968773 creator A5060036005 @default.
- W2889968773 creator A5065464592 @default.
- W2889968773 creator A5088193363 @default.
- W2889968773 creator A5091898708 @default.
- W2889968773 date "2018-12-01" @default.
- W2889968773 modified "2023-09-29" @default.
- W2889968773 title "Analysis of the structural, electronic, elastic and thermodynamic properties of CuAl2X4 (X = O, S) spinel structure" @default.
- W2889968773 cites W1429994267 @default.
- W2889968773 cites W1666857484 @default.
- W2889968773 cites W1964820753 @default.
- W2889968773 cites W1967494158 @default.
- W2889968773 cites W1970707463 @default.
- W2889968773 cites W1975643412 @default.
- W2889968773 cites W1977785466 @default.
- W2889968773 cites W1979544533 @default.
- W2889968773 cites W1979792323 @default.
- W2889968773 cites W1983630092 @default.
- W2889968773 cites W1984003326 @default.
- W2889968773 cites W1986198913 @default.
- W2889968773 cites W1988871751 @default.
- W2889968773 cites W1992615122 @default.
- W2889968773 cites W1993942240 @default.
- W2889968773 cites W1995754432 @default.
- W2889968773 cites W1999042615 @default.
- W2889968773 cites W1999215959 @default.
- W2889968773 cites W2000675598 @default.
- W2889968773 cites W2002039662 @default.
- W2889968773 cites W2004318959 @default.
- W2889968773 cites W2004840495 @default.
- W2889968773 cites W2006477389 @default.
- W2889968773 cites W2006557273 @default.
- W2889968773 cites W2010964013 @default.
- W2889968773 cites W2017823756 @default.
- W2889968773 cites W2020254174 @default.
- W2889968773 cites W2022099468 @default.
- W2889968773 cites W2023004924 @default.
- W2889968773 cites W2032767963 @default.
- W2889968773 cites W2033246608 @default.
- W2889968773 cites W2036113194 @default.
- W2889968773 cites W2037390560 @default.
- W2889968773 cites W2043345667 @default.
- W2889968773 cites W2045621370 @default.
- W2889968773 cites W2047500177 @default.
- W2889968773 cites W2050043892 @default.
- W2889968773 cites W2051722868 @default.
- W2889968773 cites W2061943990 @default.
- W2889968773 cites W2063084816 @default.
- W2889968773 cites W2067106918 @default.
- W2889968773 cites W2068648481 @default.
- W2889968773 cites W2068972463 @default.
- W2889968773 cites W2072247616 @default.
- W2889968773 cites W2072841696 @default.
- W2889968773 cites W2073531811 @default.
- W2889968773 cites W2084511162 @default.
- W2889968773 cites W2085068298 @default.
- W2889968773 cites W2087645799 @default.
- W2889968773 cites W2088666853 @default.
- W2889968773 cites W2091782017 @default.
- W2889968773 cites W2113278815 @default.
- W2889968773 cites W2116362045 @default.
- W2889968773 cites W2117894566 @default.
- W2889968773 cites W2133965684 @default.
- W2889968773 cites W2147699377 @default.
- W2889968773 cites W2160842171 @default.
- W2889968773 cites W2167432267 @default.
- W2889968773 cites W2211875189 @default.
- W2889968773 cites W2265803958 @default.
- W2889968773 cites W2411802022 @default.
- W2889968773 cites W2414188676 @default.
- W2889968773 cites W2462326851 @default.
- W2889968773 cites W2478067843 @default.
- W2889968773 cites W2514257139 @default.
- W2889968773 cites W2517184952 @default.
- W2889968773 cites W2585564946 @default.
- W2889968773 cites W2587014109 @default.
- W2889968773 cites W2612760808 @default.
- W2889968773 cites W2758426065 @default.
- W2889968773 cites W2758907479 @default.
- W2889968773 cites W2765144414 @default.
- W2889968773 cites W2765946566 @default.
- W2889968773 cites W2766531906 @default.
- W2889968773 cites W2767739259 @default.
- W2889968773 cites W2768433981 @default.
- W2889968773 cites W2776432289 @default.
- W2889968773 cites W2977175325 @default.
- W2889968773 cites W88994157 @default.
- W2889968773 doi "https://doi.org/10.1016/j.materresbull.2018.09.013" @default.
- W2889968773 hasPublicationYear "2018" @default.
- W2889968773 type Work @default.
- W2889968773 sameAs 2889968773 @default.
- W2889968773 citedByCount "19" @default.
- W2889968773 countsByYear W28899687732019 @default.
- W2889968773 countsByYear W28899687732020 @default.
- W2889968773 countsByYear W28899687732021 @default.