Impact of Co doping on electronic response, momentum densities and localisation of d electrons of TiO2: Compton profiles and first-principles calculations
Concentration-dependent Mulliken's charge reorganisation, energy bands, density of states
(DOS) and Compton profiles (CPs) are computed for Ti 1− x Co x O 2 (x= 0.00, 0.05 and …
(DOS) and Compton profiles (CPs) are computed for Ti 1− x Co x O 2 (x= 0.00, 0.05 and …
Electronic properties of EuO and Eu2O3: FP-LAPW and LCAO computations and Compton spectroscopy strategies
Spin projected energy bands and density of states (DOS) have been deduced using full
potential linearized augmented plane wave (FP-LAPW) with density functional theory (DFT) …
potential linearized augmented plane wave (FP-LAPW) with density functional theory (DFT) …
Validation of hybrid WC1LYP functional for ferroelectric LiNbO3 and LiTaO3 using Compton spectroscopy and first-principles computations
Electronic structure and theoretical momentum densities (EMDs) of LiNbO 3 and LiTaO 3
using linear combination of atomic orbitals (LCAO) scheme are deduced. Present energy …
using linear combination of atomic orbitals (LCAO) scheme are deduced. Present energy …
Electronic properties and quantitative mapping of magnetic moments of rare-earth hard magnet SmCo5: First principles computations and inelastic scattering
Looking at the limitations of neutron spectroscopy in exploring properties of rare earth hard
magnet SmCo 5, inelastic scattering for charge and magnetic Compton profiles are …
magnet SmCo 5, inelastic scattering for charge and magnetic Compton profiles are …
Optical properties and electronic transitions of zinc oxide, ferric oxide, cerium oxide, and samarium oxide in the ultraviolet and extreme ultraviolet
N Pauly, F Yubero, JP Espinós, S Tougaard - Applied optics, 2017 - opg.optica.org
Optical properties and electronic transitions of four oxides, namely zinc oxide, ferric oxide,
cerium oxide, and samarium oxide, are determined in the ultraviolet and extreme ultraviolet …
cerium oxide, and samarium oxide, are determined in the ultraviolet and extreme ultraviolet …
Structural, electronic and elastic properties of Zn3As2
In this paper, we report ab initio studies of structural, electronic and elastic properties of a II-
V group semiconductor compound, Zn 3 As 2 along with its experimental Compton profile …
V group semiconductor compound, Zn 3 As 2 along with its experimental Compton profile …
Appropriateness of HSE06 exchange-correlation energies for post transition metal sesquioxides Ga2O3 and In2O3: Peculiarities in electronic states, momentum …
Compton scattering measurements using 59.54 keV γ-rays have been reported for
sesquioxides Ga 2 O 3 and In 2 O 3. To precisely compare the experimental and theoretical …
sesquioxides Ga 2 O 3 and In 2 O 3. To precisely compare the experimental and theoretical …
Performance of hybrid exchange-correlation potential for photocatalytic silver chromate and molybdate: LCAO theory and Compton spectroscopy
Linear combination of atomic orbitals (LCAO) method has been employed to compute the
Mulliken's population (MP), energy bands, density of states (DOS), band gaps and electron …
Mulliken's population (MP), energy bands, density of states (DOS), band gaps and electron …
Electronic response of rare-earth magnetic-refrigeration compounds GdX2 (X= Fe and Co)
We present the Compton profiles (CPs) of rare-earth-transition metal compounds GdX 2 (X=
Fe and Co) using 740 GBq 137 Cs Compton spectrometer. To compare the experimental …
Fe and Co) using 740 GBq 137 Cs Compton spectrometer. To compare the experimental …
Computational analysis of strain-induced electronic and optical properties of Zn3As2
In this article, strain-induced electronic and optical properties of Zn 3 As 2 are assessed
applying linear combination of atomic orbitals method under the framework of density …
applying linear combination of atomic orbitals method under the framework of density …