Related papers: Stabilizing intrinsic defects in SnO$_{2}$
First-principles calculations to study the electronic and magnetic properties of bulk, oxygen-deficient SrTiO$_3$ (STO) under different doping conditions and densities have been conducted. The appearance of magnetism in oxygen-deficient STO…
We have investigated the electronic structure and the Fermi surface of SnO using density functional theory (DFT) calculations within recently proposed exchange-correlation potential (PBE+mBJ) at ambient conditions and high pressures up to…
95, 97Mo NMR experiments have been performed on a series of Sr2FeMoO6 and electron-doped Sr2-xLaxFeMoO6 ceramics. Detailed analysis of the NMR spectra from pristine Sr2FeMoO6 conclusively shows that the Mo hyperfine field is mainly due to…
Interfaces between correlated complex oxides are promising avenues to realize new forms of magnetism that arise as a result of charge transfer, proximity effects and locally broken symmetries. We report upon the discovery of a non-collinear…
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…
Using the first-principles density-functional theory plan-wave pseudopotential method, we investigate the structure and magnetism in 25% Mn substitutive and interstitial doped monoclinic, tetragonal and cubic ZrO2 systematically. Our…
We predict atomic, electronic, and magnetic structures of a hypothetical compound LaOFeSb by first-principles density-functional calculations. It is shown that LaOFeSb prefers a stripe-type antiferromagnetic phase (i.e., spin density wave…
We demonstrated experimentally a direct way to probe a hidden propensity to the formation of spin density wave (SDW) in a non-magnetic metal with strong Fermi surface nesting. Substituting Fe for a tiny amount of Cu (1%) induced an…
Oxygen NMR is used to probe the local influence of nonmagnetic Zn and magnetic Ni impurities in the superconducting state of optimally doped high Tc YBa2Cu3O7. Zn and Ni induce a staggered paramagnetic polarization, similar to that…
We studied structural and magnetic properties of a series of insulating double perovskite compounds, La$_{2-x}$Sr$_{x}$CuRuO$_{6}$ (0 $\le$ x $\le$ 1), representing doping via \textit{A}-site substitution. The end members…
Mn doped semiconductors are extremely interesting systems due to their novel magnetic properties suitable for the spintronics applications. It has been shown recently by both theory and experiment that Mn doped GaN systems have a very high…
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…
Surface-states of topological insulators are assumed to be robust against non-magnetic defects in the crystal. However, recent theoretical models and experiments indicate that even non-magnetic defects can perturb these states. Our…
We investigate properties of doping-induced metal-insulator transition in GaN:Si by means of electron spin resonance and Hall effect. While increasing the doping concentration, Si-related bands are formed below the bottom of the GaN…
We report Eu-local-spin magnetism and Ni-doping-induced superconductivity (SC) in a 112-type ferroarsenide system Eu(Fe$_{1-x}$Ni$_{x}$)As$_2$. The non-doped EuFeAs$_2$ exhibits two primary magnetic transitions at $\sim$100 and $\sim$ 40 K,…
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…
The electronic structure of $\beta$-Ti$_{6}$Sn$_{5}$ has been studied based on the density functional theory within the local-density approximation. The calculation indicates that $\beta$-Ti$_{6}$Sn$_{5}$ is very close to ferromagnetic…
LiZn$_2$Mo$_3$O$_8$ is an electrically insulating geometrically frustrated antiferromagnet in which inorganic Mo$_3$O$_{13}$ clusters each behaves as a single $S = 1/2$ unit, with the clusters arranged on a two-dimensional triangular…
After more than a decade of extensive research on the magnetic order triggered by lattice defects in a wide range of nominally non-magnetic materials, we report its application in a spintronic device. This device is based on a spin-filter…
The electronic and magnetic properties of BaTi$_{2}$As$_{2}$O have been investigated using both the first-principles and analytical methods. The full-potential linearized augmented plane-wave calculations show that the most stable state is…