相关论文: Half-metallic Ferrimagnetism Driven by Coulomb Enh…

Using first principles calculations, we investigate the electronic and magnetic properties of the trigonally distorted (R-3c) perovskite-derived NiCrO$_3$. Within the local spin density approximation (LSDA), our calculations show that this…

Double perovskite Sr$_2$CrOsO$_6$ is (or is very close to) a realization of a spin-asymmetric semimetallic compensated ferrimagnet, according to first principles calculations. This type of near-half metallic antiferromagnet is an unusual…

Using the first-principles density functional approach, we investigate a material Pr$_2$MgIrO$_6$ (PMIO) of double perovskite structure synthesized recently. According to the calculations, PMIO is a magnetic Mott-Hubbard insulator…

First-principles density functional theory (DFT) is used to investigate the electronic and magnetic properties of Sr$_4$Rh$_3$O$_{10}$, a member of the Ruddlesden-Popper series. Based on the DFT calculations taking into account the…

In contrast to the previous reports that the divalent perovskite SrCrO$_3$ was believed to be cubic structure and nonmagnetic metal, recent measurements suggest coexistence of majority tetragonally distorted weak antiferromagnetic phase and…

The nearly well-ordered double perovskite La$_2$CrFeO$_6$ has been synthesized recently. Contrary to previous theoretical predictions, but in agreement with experimental observations, our first principle calculations indicate an insulating…

We present a detailed mean-field study to address the fundamental discrepancy in the ground state magnetization of $\mathrm{Sr_{2}CoO_{4}}$ (SCO). In contrast to the ferromagnetic metallic ground state obtained from density functional…

Co$_3$Sn$_2$S$_2$ has recently emerged as a ferromagnetic Weyl semi-metal. Theoretical investigation of the spin-split bands predicted half metalicity in the compound. Here, we report the detection of a spin polarized supercurrent through a…

Nonsymmorphic symmetries can give rise to Dirac semimetal (DSM) states. However, few studies have been conducted on DSMs in interacting systems. Here, we induce interacting DSM states in nonsymmorphic iridium oxides SrIrO$_3$, BaIrO$_3$ and…

Using the first-principles density functional approach, we investigate Ca$_2$FeOsO$_6$, a material of double perovskite structure synthesized recently. According to the calculations, Ca$_2$FeOsO$_6$ is a ferrimagnetic Mott-insulator…

We investigate the electronic and magnetic structures and the character and direction of spin and orbital moments of the recently synthesized quadruple perovskite cobaltovanadate CaCo3V4O12 using a selection of methods from density…

The electronic structure of the spintronic material Sr$_2$CrReO$_6$ is studied by means of full-potential linear muffin-tin orbital method. Scalar relativistic calculations predict Sr$_2$CrReO$_6$ to be half-metallic with a magnetic moment…

Taking into account Goodenough's superexchange rules, including both full structural relaxation and spin-orbit coupling, and checking strong correlation effects, we look for compensated half metals within the class of oxide double…

Materials containing multiple topological characteristics become more exotic when combined with noncentrosymmetric crystal structures and unusual magnetic phases such as the compensated half-metal state, which is gapped in one spin…

We consider a model of the double perovskite Ba2FeReO6, a room temperature ferrimagnet with correlated and spin-orbit coupled Re t2g electrons moving in the background of Fe moments stabilized by Hund's coupling. We show that for such 3d/5d…

There has been a rapidly growing interest on the interplay between spin-orbit coupling (SOC) and Hubbard interaction U in correlated materials. A current consensus is that the stronger the SOC, the smaller is the critical interaction Uc…

Using ab initio calculations, we have investigated a cubic perovskite BaOsO3 and a few related compounds that have been synthesized recently and formally have a metallic d^4 configuration. In BaOsO3, which shows obvious 3-dimensional…

We investigate the antiferromagnetic insulating state of the recently discovered double perovskites Sr$_2$XOsO$_6$ (X$=$Sc, Mg) by using ab-initio calculations (based on Density Functional Theory and Dynamical Mean-Field Theory) to…

I study the electronic structure and magnetism of postperovskite CaIrO$_3$ using first-principles calculations. The density functional calculations within the local density approximation without the combined effect of spin-orbit coupling…

The double perovskite Ba$_{2}$NaOsO$_{6}$ (BNOO), an exotic example of a very high oxidation state (heptavalent) osmium $d^1$ compound and also uncommon by being a ferromagnetic Mott insulator without Jahn-Teller (JT) distortion, is modeled…