We have implemented a systematic LSDA and LSDA+U study of the double perovskites A2FeReO6 (A=Ba,Sr,Ca) and Sr2MMoO6 (M=Cr,Mn,Fe,Co) for understanding of their intriguing electronic and magnetic properties. The results suggest a ferrimagnetic (FiM) and half-metallic (HM) state of A2FeReO6 (A=Ba,Sr) due to a pdd-π coupling between the down-spin Re5+/Fe3+ t2g orbitals via the intermediate O 2pπ on...

Results of local spin-density approximation (LSDA) and LSDA+U calculations of the electronic structure and magnetic configurations of the 50% hole-doped pseudocubic perovskite La0.5Sr0.5MnO3 and double-layered LaSr2Mn2O7 are presented. We demonstrate that the on-site Coulomb correlation (U ) of Mn d electrons has a very different influence on the (i) band structures, (ii) magnetic ground states...

We report the electronic structure and optical properties of NdF3 compound. Our calculations are based on density functional theory (DFT) using the full potential linearized augmented plane wave (FPLAPW) method with the inclusion of spin orbit coupling. We employed the local spin density approximation (LSDA) and Coulomb-corrected local spin density approximation, known for treating the highly c...

Doping evolution of the Fermi surface topology of Na(x)CoO(2) is studied systematically. Both local density approximation (LDA) and local spin density approximation (LSDA) predict a large Fermi surface as well as small hole pockets for doping levels x approximately 0.5. In contrast, the hole pockets are completely absent for all doping levels within LSDA+U. More importantly, we find no violatio...

By means of the LSDA+U method and the Green function method, we investigate the electronic and magnetic properties of the new material of Sr8CaRe3Cu4O24. Our LSDA+U calculation shows that this system is an insulator with a net magnetic moment of 1.01 μB/f.u., which is in good agreement with the experiment. Magnetic moments are mainly located at Cu atoms, and the magnetic moments of neighboring ...

Combining the local spin density approximation (LSDA)+U and an analysis of superexchange interactions beyond density functional theory, we describe the magnetic ground state of Cr-doped TiO2, an intensively studied and debated dilute magnetic oxide. In parallel, we correct our LSDA+U (+ superexchange) ground state through GW corrections (GW@LSDA+U) that reproduce the position of the impurity st...

The LSDA+U approach to density functional theory is carefully reanalyzed. Its possible link to single-particle Green’s function theory is occasionally discussed. A simple and elegant derivation of the important sum rules for the on-site interaction matrix elements linking them to the values of U and J is presented. All necessary expressions for an implementation of LSDA+U into a non-orthogonal ...

Citation Iusan, Diana et al. " Microscopic picture of Co clustering in ZnO. Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use. The MIT Faculty has made this article openly available. Please share how this access benefits you. Your story matters. Density functional theory was applied t...