相关论文: Spin-polarized surface state in Li-doped SnO$_{2}$…

The effect of applying an external electric field on doping-induced spin-orbit splitting of the lowest conduction-band states in a bismuth-doped zinc oxide nanowire is studied by performing electronic structure calculations within the…

When holes are doped into a Mott-Hubbard type insulator, like lightly doped manganites of the La(1-x)CaxMnO3 family, the cooperative Jahn-Teller distortions and the appearance of orbital ordering require an arrangement of Mn(3+)/Mn(4+) for…

Motivated by the recent discovery of superconductivity in the infinite-layer (Sr,Nd)NiO$_2$ films with Sr content $x \simeq0.2$ [Li et al., Nature (London) \textbf{572}, 624 (2019)], we examine the effects of electron correlations and…

Surface alloys are highly flexible materials for tailoring the spin-dependent properties of surfaces. Here, we study the spin-dependent band structure of a DyAg$_2$ surface alloy formed on an Ag(111) crystal. We find a significant exchange…

The surface of W(110) exhibits a Dirac-cone-like surface state with $d$ character within a spin-orbit-induced symmetry gap. As a function of wave vector parallel to the surface, it shows nearly massless energy dispersion and a pronounced…

The realization of multiferroicity in 2D nanomaterials is crucially important for designing advanced nanoelectronic devices such as non-volatile multistate data storage. In this work, the coexistence of ferromagnetism and ferroelectricity…

The zero temperature Mott transition region in antiferromagnetic, spin S=5/2 MnO is probed using the correlated band theory LSDA+U method. The first transition encountered is an insulator-insulator volume collapse within the rocksalt…

The microscopic details of flux line lattice state studied by muon spin rotation is reported in an electron-doped high-$T_{\rm c}$ cuprate superconductor, Sr$_{1-x}$La$_{x}$CuO$_{2}$ (SLCO, $x=0.10$--0.15). A clear sign of phase separation…

We study the nature of (001) surface states in Pb_{0.73}Sn_{0.27}Se in the newly discovered topological-crystalline-insulator (TCI) phase as well as the corresponding topologically trivial state above the band-gap-inversion temperature. Our…

Spin-polarized two-dimensional electron gases (2DEGs) are of particular interest for functional oxide electronics applications. The redox-created 2DEG residing on the strontium titanate, SrTiO$_3$ (STO), side of a europium monoxide…

$La_xCa_{1-x}MnO_3$ (LCMO) has been studied in the framework of density functional theory (DFT) using Hubbard-U correction. We show that the formation of spin-polarons of different configurations is possible in the G-type antiferromagentic…

Spin injection from a half-metallic electrode in the presence of thermal spin disorder is analyzed using a combination of random matrix theory, spin-diffusion theory, and explicit simulations for the tight-binding s-d model. It is shown…

We present the results of a computational study of ZnO in the presence of Co and Mn substitutional impurities. The goal of our work is to identify potential ferromagnetic ground states within the (Zn,Co)O or (Zn,Mn)O material systems that…

The spin-split Fermi level crossings of the conduction band in Ni are mapped out by high-resolution photoemission and compared to the equivalent crossing in Cu. The area of the quasiparticle peak decreases rapidly below Ef in Ni, but not in…

We report a detailed first-principles study of doping in Li$_2$MnO$_3$, in both the dilute doping limit and heavy doping, using hybrid density-functional calculations. We find that Al, Fe, Mo, and Ru impurities are energetically most…

We present the first ab initio density functional theory study of the oxygen-terminated Cr2O3 (0001) surface within the local spin-density approximation (LSDA). We find that spin plays a critical role for even the most basic properties of…

By means of density functional theory, we investigate the magnetic ground state of edge-sharing CuO_2 spin-chains, as found in the (La,Ca,Sr)_14Cu_24O_41system, for instance. Our data rely on spin-polarized electronic structure calculations…

Na2IrO3 (NIO) is known to be a spin-orbit (SO) driven j=1/2 pseudo-spin Mott-Hubbard (M-H) insulator. However, the microscopic origin of the pseudo-spin state and the role of local structural distortions have not been clearly understood.…

Alloying effects by T=Mn,Co,Ni-substitution on FeS$_2$ have been investigated using density-functional calculations. The ferromagnetic alloys Fe$_{1-x}$T$_x$S$_2$ have been investigated for concentrations…

The electrochromic response of Ni-deficient NiO is governed by vacancy-mediated electronic processes that can be strongly influenced by dopant chemistry and lattice deformation. Using density functional theory, we systematically…