Papers by Keyword: Electronic Structure Calculations

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Authors: Jerzy Goraus, Aleksandra Kolano-Burian, Łukasz Hawełek
Abstract: Ni2MnGa alloy exhibits significant magnetocaloric effect due to structural and magnetic transition, which take place at similar temperature range. In this report we present band structure calculations for Ni2MnGa doped with Cu performed within KKR-CPA scheme. We also calculated the estimated temperature of the magnetic transition as a function of dopant concentration within Mean-Field-Approach (MFA). Our calculations show that the Curie temperature increases with Cu doping in agreement with recent experimental data.
Authors: K.C. Bhamu, Arvind Sharma, Asvin R. Jani, B.L. Ahuja
Abstract: Abstract. We report the Compton profiles of tantalum chalcogenides (TaS2 and TaSSe) using Hartree–Fock and hybridization of Hartree–Fock and density functional theories within linear combination of atomic (Gaussian) orbitals. To interpret the theoretical data on Compton line shapes, we have measured the Compton profiles using our in-house 100 mCi 241Am γ-ray Compton spectrometer. To understand the relative nature of bonding, we have obtained the equal-valence-electron-density (EVED) profiles. The EVED profiles shows that charge in TaSSe is more localized than TaS2 in the bonding direction which confirms that TaSSe is more covalent than TaS2, which is in agreement with the Mulliken’s population analysis.
Authors: Stepan Syrotyuk, Vira Shved
Abstract: The electronic density of states of cubic perovskite-like fluorides has been evaluated by means of the projector augmented waves (PAW) within the local density approximation (LDA). For the first time the improved electronic energy bands have been calculated using the GW approximation. Ground-state and quasiparticle calculations have been done with the ABINIT code. Combined analysis of the densities of electronic states and obtained electron energy spectra makes it possible to draw conclusions regarding the possibility of the phenomenon of core-valence luminescence in the considered crystals.
Authors: Stepan Syrotyuk, Vira Shved
Abstract: The spin-resolved electronic energy bands and partial and total density of states of cadmium oxide doped with Sc, Ti and Cr have been evaluated by means of the ABINIT code. The strong electron correlations of Cd 4d and transition element 3d states have been taken into account. It was found that the CdScO and CdTiO crystals are paramagnetic and CdCrO shows the ferromagnetic ordering.
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