An abinitiostudyofthestructural,elastic,electronic,optical propertiesandphononsofthedoubleperovskiteoxidesSr2AlXO6 (X¼Ta,Nb,V)

Journal Article

H.Khachai, B. Ghebouli a, M.A.Ghebouli b,c,n, H.Choutri b, M.Fatmi c, T.Chihi c, L.Louail b, A.Bouhemadou d, S.Bin-Omran e, R.Khenata f, . 2016

• رابط المنشور على الويب: http://www.sciencedirect.com/science/article/pii/S1369800115302055
• رقم الإصدار السنوي: 42
• الصفحات: 405-412

مستخلص المنشور

Wereportabinitiodensityfunctionaltheorycalculationsofthestructural,elastic,electronicandoptical<br />
properties ofthedoubleperovskiteoxidesSr2AlXO6 (X¼Ta,Nb,V).Wehavepredictedadirect Г–Г band<br />
gap inSr2AlXO6 (X¼Ta,Nb)andanindirect Г–X bandgapforSr2AlVO6. Thefundamentalbandgap<br />
increases linearlywhenthepressureisenhancedintherange0–20 GPa.Thefrequencydependentof<br />
complexdielectricfunction,absorption,reflectivity andelectronenergylossfunctionwereinvestigated<br />
in therange0–40 eV.Featuressuchaslatticeconstant,bulkmodulus,elasticconstants,bandstructure,<br />
totalandlocaldensitiesofstateshavebeencomputed.