It turns out that hybrid functionals perform better than LDA and GGA, in general; that B3LYP overperforms WC1LYP and, in turn, PBE0; that PBESOL is better than PBE; that LDA is the worst performing functional among the six under study. 2011 Wiley Periodicals, Inc. J Comput Chem, 2011...
First principles density functional theory (DFT) calculations for bulk structural, electronic and optical properties of ternary compounds AgAlX 2 (X = S, Se, Te) were performed with two flavours of generalised gradient approximations (PBE and PBEsol) and the hybrid functional HSE06. Using cohesive...
Full potential linearized augmented plane wave formalism within density functional theory (DFT) framework as realized in the Wien2k package has been used. For the exchange–correlation potential, two Generalized Gradient Approximation (GGA) functionals, viz. Wu and Cohen (GGA-WC) and Perdew–Burke–...
In this paper, we report a density functional study of the structural, electronic and pressure-induced solidu2013solid phase transitions of SrTiO3. These first-principles calculations have been performed using the full potential linearized augmented plane wave method (FP-LAPW) within the generalized ...
Density functional theoryWIEN2kStructural propertiesElastic propertiesThis study presents a thorough analysis of the structural and elastic properties of SnTe employing the local density approximation (LDA), generalized gradient approximation (GGA) and PBEsol-GGA exchange-correlation potentials in light of ...
The objective of this paper is the examination of structural, electronic, and optical properties of binary AlSb, AlN, and their novel ternary AlNxSb1-x alloys (x = 0.25, 0.5, and 0.75), within the full-potential linearized augmented plane wave method based on the density functional theory ...
Density functional theoryElectronic and optical propertiesWe present first ever electron momentum density of RuO2 using 20 Ci 137Cs (661.65keV) Compton spectrometer at a resolution (Gaussian FWHM) of 0.34a.u. The experimental Compton profile (CP) has been compared with the theoretical profiles ...
Density functional theorySemiconductor compoundsWe report Compton profiles of SnS and SnTe at a momentum resolution of 0.34a.u. using a 20 Ci 137Cs Compton spectrometer. To compare our experimental data, we have also computed the theoretical Compton profiles using density functional theory within ...