Related papers: Spin-polarized surface state in Li-doped SnO$_{2}$…
Sr$_2$IrO$_4$ is an extensively studied spin-orbit coupling induced insulator with antiferromagnetic ground state. The delicate balance between competing energy scales plays crucial role for its low temperature phase, and the route of…
We present electronic structure calculations in combination with local and non-local many-body correlation effects for the half-metallic ferromagnet CrO$_2$. Finite-temperature Dynamical Mean Field Theory results show the existence of…
Motivated by the ongoing interest in nitrides as materials for spintronics applications we have studied effects of doping with magnetic transition-metal elements (T=Cr,Mn,Fe,Co and Ni) on the electronic properties of semiconducting scandium…
While ferromagnetism at relatively high temperatures is seen in diluted magnetic semiconductors such as Ga_(1-x)Mn_(x)As, doped semiconductors without magnetic ions have not shown evidence for ferromagnetism. Using a generalized disordered…
Here, we report an investigation of structural, magnetic and electronic properties in Y-doped layered iridate (Sr$_{1-x}$Y$_x$)$_2$IrO$_4$ ($x$ $\leq$ 0.1). The parent Sr$_2$IrO$_4$ is a well-studied spin-orbit coupling (SOC) induced…
The adsorption of hydrogen on the polar Zn-ended ZnO(0001) surface has been investigated by density functional {\it ab-initio} calculations. An on top H(1x1) ordered overlayer with genuine H-Zn chemical bonds is shown to be energetically…
In transition metal doped ZnO, the energy position of dopant 3$d$ states relative to host conduction and valence bands is crucial in determining the possibilty of long range ferromagnetism. Density functional theory based estimates of the…
Conversion of spin to charge current was observed in SrTiO3 doped with Nd (Nd:STO), which exhibited a metallic behavior even with low concentration doping. The obvious variation of DC voltages for Py/Nd:STO, obtained by inverting the spin…
The effects of Sr doping on the structural properties of Na$_{2}$BaCo(PO$_{4}$)$_{2}$, a spin-1/2 triangular-lattice antiferromagnet as a quantum spin liquid candidate, are investigated by complementary x-ray and neutron powder diffraction…
From first-principles calculations, we predict that transition metal (TM) atom doped silicon nanowires have a half-metallic ground state. They are insulators for one spin-direction, but show metallic properties for the opposite spin…
A lithium dopant in a cuprate spin ladder acts as a vacant (non-magnetic) site accompanied by an extra hole bound by a Coulomb potential. We find that, although the undoped ladder spin gap is not essentially altered by Li doping, a…
The electronic properties of pentavalent-ion (Nb$^{5+}$, Ta$^{5+}$, and I$^{5+}$) doped anatase and rutile TiO$_2$ are studied using spin-polarized GGA+\emph{U} calculations. Our calculated results indicate that these two phases of TiO$_2$…
We study the magnetic and electronic properties of defects in SnO$_{2}$ using pseudopotential and all electron methods. Our calculations show that bulk SnO$_{2}$ is non-magnetic, but it shows magnetism with a magnetic moment around 4.00…
The effects of $n$-type carrier doping by Li intercalation on magnetism in undoped and Co-doped anatase TiO$_2$ are investigated. We have found that doped $n$-type carriers in TiO$_2$ are localized mainly at Ti sites near the intercalated…
The spin-polarization and magnetic coupling character of N-doped SrTiO3 and BaTiO3 are studied through first-principles calculations. The substitutional N doping at O sites leads to a half-metallic property and produces a magnetic moment of…
SrTi0.5Mn0.5O3 (STMO) is a chemically disordered perovskite having random distribution of Ti and Mn over 1b site. Striking discrepancies about the structural and magnetic properties of STMO demands detailed analysis which is addressed. To…
Motivated by the absence of cooperative Jahn-Teller effect and of magnetic ordering in LiNiO$_2$, a layered oxide with triangular planes, we study a general spin-orbital model on the triangular lattice. A mean-field approach reveals the…
The electronic and magnetic properties of cobalt (Co) doped monolayer (ML) tungsten diselenide (WSe2) are investigated using the density functional theory with the on-site Hubbard potential correction (DFT+U) for the localized d orbitals of…
The semi-metallic behavior of the perovskite iridate SrIrO3 shifts the end-member of the strongly spin-orbit (SO) coupled Ruddlesden-Popper series Srn+1IrnO3n+1 away from the Mott insulating regime and the half-filled pseudospin Jeff=1/2…
Using a combined approach of spin-resolved photoemission spectroscopy, band structure and photoemission calculations we investigate the influence of bulk defects and surface states on the spin polarization of Co2Mn(alpha)Si thin films with…