相关论文: Ab initio study of ferromagnetism induced by magne…

We present an ab initio study of pure and doped TiO2 in the rutile and anatase phases. The main purpose of this work is to determine the role played by different defects and different crystal structures in the appearance of magnetic order.…

The electronic and magnetic properties of TiO$_2$, TiO$_{1.75}$, TiO$_{1.75}$N$_{0.25}$, and TiO$_{1.75}$F$_{0.25}$ compounds have been studied by using \emph{ab initio} electronic structure calculations. TiO$_2$ is found to evolve from a…

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…

We present a theory of magnetic (Ni) and nonmagnetic (Zn) impurities substituted into planar Cu sites in the normal state of underdoped cuprates exhibiting a spin gap. Both types of impurities induce magnetic moments on neighboring Cu…

Ti substituting Ru in Sr$_2$RuO$_4$ in small concentrations induces incommensurate spin density wave order with a wave vector $\boldsymbol{Q} \simeq (2 \pi /3, 2 \pi /3)$ corresponding to the nesting vector of two out of three Fermi surface…

We perform a theoretical study of the magnetism induced in transition metal dioxides ZrO2 and TiO2 by substitution of the cation by a vacancy or an impurity from the groups 1A or 2A of the periodic table, where the impurity is either K or…

We present the ab initio results of the structural and magnetic properties of the Pd host matrix implanted with Fe solute atoms at various concentrations. By means of density functional theory we confirm that iron impurities are able to…

The magnetic polarization induced by nonmagnetic impurities such as Zn in high Tc cuprate compounds is studied by the variational Monte Carlo simulation. The variational wave function is constructed from the eigenstates obtained from…

Based on first principles calculations, we show that $Mn$ impurities are magnetic in $MgB_{2}$ due to exchange-splitting of $d_{3z^2-1}$ band and they substantially modify $B$ $p_{\sigma}$ and $p_{\pi}$ bands through hybridization. Thus,…

The nature of low-impurity ferromagnetism remains a challenging problem in the solid-state community. Despite initial experiments dating back to the mid-20th century, a comprehensive theoretical explanation and reliable ab initio…

We study the electron transport in a magnetically doped three dimensional topological insulator (TI) by taking the effects of impurity-impurity exchange interactions into account. The interactions between magnetic impurities give rise to…

The existence of high-temperature ferromagnetism in thin films and nanoparticles of oxides containing small quantities of magnetic dopants remains controversial. Some regard these materials as dilute magnetic semiconductors, while others…

Here we present a study of magnetism in \CTO\ anatase films grown by pulsed laser deposition under a variety of oxygen partial pressures and deposition rates. Energy-dispersive spectrometry and transition electron microscopy analyses…

It is shown that substitution of C or N for O recently proposed as a way to create ferromagnetism in otherwise nonmagnetic oxide insulators is curtailed by formation of impurity pairs, and the resultant C2 spin=1 dimers as well as the…

Substitutional impurities in the CuO2 planes of the cuprates allow us to probe the electronic properties of the host material. The pseudo-gap in the underdoped regime is unmodified far from the impurities even though Tc is greatly reduced.…

A new route to $d^0$ magnetism is established with help of the first principles methods. Non-magnetic interstitial impurities from group 14 in the periodic table are found to induce $p$-orbital magnetism in polycrystalline PbO-type…

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…

In recent years there has been an intense search for room temperature ferromagnetism in doped dilute semiconductors, which have many potentially applications in spintronics and optoelectronics. We report here the unexpected observation of…

In this work we present an X-ray Absorption Spectroscopy characterization of the local environment of the impurity in room temperature ferromagnetic anatase TiO2 thin films doped with Co, Ni, Cu, or Zn, deposited on LaAlO3 substrate by…

We study impurity bound states and impurity-induced order in the superconducting state of LiFeAs within a realistic five-band model based on the band structure and impurity potentials obtained from density functional theory (DFT). In…