Related papers: Spin-polarized surface state in Li-doped SnO$_{2}$…
We calculate the nature of magnetic interactions in transition-metal doped ZnO using the local spin density approximation and LSDA+\textit{U} method of density functional theory. We investigate the following four cases: (i) single…
An electronic structure and magnetic properties analysis of the recently proposed Cu-doped lead apatite is performed. We show that electronic structures of differently Cu-substituted structures are characterized by localized molecular Cu-O…
The superconductor SnTaS$_{2}$ is theoretically predicted to be an intriguing topological nodal line semimetal without consideration of spin-orbit coupling. By carrying out angle-resolved photoemission (ARPES) and spin-resolved ARPES…
Room-temperature ferromagnetism has been recently discovered in Co-doped TiO$_2$ rutile. Our $ab$ $initio$ density-functional theory investigations show that the substitutional Co ions incorporated into TiO$_2$ rutile tend to cluster and…
First-principles calculations show the formation of a 2D spin polarized electron (hole) gas on the Li (CoO$_2$) terminated surfaces of finite slabs down to a monolayer of LiCoO$_2$ in remarkable contrast with the bulk band structure…
In this work, we study the effect of doping the Rutile-type dioxide SnO2 material by the non-metal Sulfur (S) atoms on the electronic properties. In fact, we have used the ab-initio method applied on the basis of the Density Functional…
We present a theoretical study of surface states close to 3d transition metal adatoms (Cr, Mn, Fe, Co, Ni and Cu) on a Cu(111) surface in terms of an embedding technique using the fully relativistic Korringa-Kohn-Rostoker method. For each…
We present the results of magnetization, ESR and NMR measurements on single crystal samples of the frustrated S=1/2 chain cuprate LiCu2O2 doped with nonmagnetic Zn^2+. As shown by the x-ray techniques the crystals of Li(Cu{1-x}Zn{x})2O2…
This paper reviews and summarizes the recent first-principles theoretical studies of the structural stability, electronic structure, optical and magnetic properties of nonmetal-doped TiO$_2$. The first section presents a comparison study of…
The cubic perovsike strontium titanate SrTiO$_3$ (STO) is one of the most studied, polarizable transition metal oxides. When excess charge is introduced to this material, e.g., through doping or atomic defects, STO tends to host polarons:…
We investigate the electronic structure of (Sr$_{1-x}$La$_x$)$_2$RhO$_4$ using a combination of the density functional and dynamical mean-field theories. Unlike the earlier local density approximation plus Hubbard $U$ (LDA+U) studies, we…
First principles total-energy pseudopotential calculations have been performed to investigate STM images of the (110) cross-sectional surface of Mn-doped GaAs. We have considered configurations with Mn in interstitial positions in the…
The electronic structure and magnetic properties of La_{1-x}A_{x}MnO_3 are investigated. It is assumed that, at the outermost layer, the environment of the Mn ions does not have cubic symmetry. The e_g orbitals are split and the double…
We present a detailed analysis of the relativistic electronic structure and the momentum dependent spin-polarization of the Tl/Si(111) surface. Our first principle calculations reveal the existence of fully spin-polarized electron pockets…
Nodal-chain fermions, as novel topological states of matter, have been hotly discussed in non-magnetic materials. Here, by using first-principles calculations and symmetry analysis, we propose the realization of fully spin-polarized nodal…
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…
We report on the real space profile of spin polarons in the quasi two-dimensional frustrated dimer spin system SrCu2(BO3)2 doped with 0.16% of Zn. The 11B nuclear magnetic resonance spectrum exhibits 15 additional boron sites near…
The magnetization-density distribution in the metallic ferromagnet SrRuO$_3$ was studied by means of polarized neutron diffraction. The analyzes by multipole refinements and by the maximum entropy method consistently reveal a strong…
Recent neutron scattering measurements reveal spin and charge ordering in the half-doped nickelate, La$_{3/2}$ Sr$_{1/2}$ NiO$_4$. Many of the features of the magnetic excitations have been explained in terms of the spin waves of diagonal…
The spin-reversal in dilute Li$_2$(Li$_{1-x}$Fe$_{x}$)N with $x < 1$ % is dominated by resonant quantum tunneling of spatially well-separated states. We report on the effect of finite couplings between those states that give rise to…