An abinitiostudyofthestructural,elastic,electronic,optical propertiesandphononsofthedoubleperovskiteoxidesSr2AlXO6 (X¼Ta,Nb,V)
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
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.
Using the first-principles densityfunctionalcalculations,thestructural,electronicandmagneticprop-<br />
erties oftheFe2XAl (X¼Cr,Mn,Ni)compoundsinboththeHg2CuTi andCu2MnAl-type…
The structural,electronic,magneticandelasticpropertiesoftheternarychalcogenidesKMnQ2 (Q¼O, S,<br />
Se, Te)crystalswereinvestigatedbymeansofspin-…
The structural, electronic, elastic, thermoelectric and thermodynamic properties of NbMSb<br />
(M ¼ Fe, Ru, Os) half heusler compounds are reported. The full-potential linearized<…