المنشورات و المؤلفات
Using the first-principles densityfunctionalcalculations,thestructural,electronicandmagneticprop-<br />
erties oftheFe2XAl (X¼Cr,Mn,Ni)compoundsinboththeHg2CuTi andCu2MnAl-type structureswere<br />
studied bythefull-...
The structural,electronic,magneticandelasticpropertiesoftheternarychalcogenidesKMnQ2 (Q¼O, S,<br />
Se, Te)crystalswereinvestigatedbymeansofspin-polarizeddensityfunctionaltheorycalculations.The<br />
3d orbitals...
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<br />
augmented plane wave (FP-LAPW) plus local orbital (...
Wereportabinitiodensityfunctionaltheorycalculationsofthestructural,elastic,electronicandoptical<br />
properties ofthedoubleperovskiteoxidesSr2AlXO6 (X¼Ta,Nb,V).Wehavepredictedadirect Г–Г band<br />
gap inSr2AlXO6 (X¼Ta,Nb)andanindirect...
The optical absorbance of four ternary thin films, i.e. MgSiP2, MgGeP2, MgSiAs2, MgGeAs2 have been<br />
theoretically examined over a wide range of wavelength from 300 nm to 800 nm. The combination of<br />
first-principle electronic...
Different exchangecorrelationpotentialapproximationsareusedtoexamineelectronic,optical,and<br />
thermoelectric propertiesof XNMg3(X¼P,As,Sb,andBi)antiperovskitecompounds.Bandstructuresof<br />
the compoundsaredirectinnature.Withinahigh-...
investigate the character of phase transitions in (Ba0.50,Sr0.50)TiO3 (BST50) nanodots under ideal shortcircuit<br />
(SC) and open-circuit (OC) electrical boundary conditions, and the corresponding properties are<br />
subsequently...
The Wang-Landau Monte Carlo algorithm is implemented within an effective Hamiltonian approach and<br />
applied to BaTiO3 bulk. The density of states obtained by this approach allows a highly accurate and<br />
straightforward...
A first-principles-derived effective Hamiltonian approach is used to reveal the temperature-versus-misfit strain phase diagram of an epitaxial (Ba0.50Sr0.50)TiO3 dot under different electrical boundary conditions. The results indicate that the...