相关论文: First-principles characterization of ferromagnetis…

Density functional theory with local spin density approximation has been used to propose possible room temperature ferromagnetism in N-doped NaCl-type BaO. Pristine BaO is a wide bandgap semiconductor, however, N induces a large density of…

Mn-doped SrTiO_3.0, when synthesized free of impurities, is a paramagnetic insulator with interesting dielectric properties. Since delocalized charge carriers are known to promote ferromagnetism in a large number of systems via diverse…

The development of ferromagnetism in Mn-doped Bi2Te3 is characterized through measurements on a series of single crystals with different Mn content. Scanning tunneling microscopy analysis shows that the Mn substitutes on the Bi sites,…

The electronic structure and magnetic coupling properties of rare-earth metals (Gd, Nd) doped ZnO have been investigated using first-principles methods. We show that the magnetic coupling between Gd or Nd ions in the nearest neighbor sites…

The magnetic state of Nitrogen-doped MgO, with N substituting O at concentrations between 1% and the concentrated limit, is calculated with density-functional methods. The N atoms are found to be magnetic with a moment of 1 Bohr magneton…

N-doped SrO seems to be one of the model systems for d^0 magnetism, in which magnetism (or ideally, ferromagnetism) was ascribed to the localized N 2p spins mediated by delocalized O 2p holes. Here we offer a different view, using density…

The chemical selectivity and great sensitivity of the Extended X-ray Absorption Spectroscopy technique allowed the determination, in the paramagnetic phase, of the structural distortions induced by doping in the spin-Peierls CuGeO$_3$…

We have studied the magnetic and transport behavior of doped La0.65 A0.35 Mn0.95Fe0.05 O3 (A= Ca, Sr, Pb, Ba) compounds. All the compositions show ferromagnetic/metal to paramagnetic/insulator transition except the Pb doped sample which is…

An investigation of La and Ca doped Sr4Ru3O10, featuring a coexistence of interlayer ferromagnetism and intralayer metamagnetism, is presented. La doping readily changes magnetism between ferromagnetism and metamagnetism by tuning the…

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…

We investigated the magnetic properties of (La$_{1-x}$Ba$_{x}$)(Zn$_{1-x}$Mn$_{x}$)AsO with $x$ varying from 0.005 to 0.05 at an external magnetic field of 1000 Oe. For doping levels of $x$ $\leq$ 0.01, the system remains paramagnetic down…

Structural and magnetic properties of the doped terbium manganites (Tb,A)MnO3 (A = Gd, Dy and Ho) have been investigated using first-principles calculations and further confirmed by subse- quent experimental studies. Both computational and…

The exploration of magnetism in two-dimensional layered materials has attracted extensive research interest. For the monoclinic phase CrI3 with interlayer antiferromagnetism, finding a static and robust way of realizing the intrinsic…

Using NMTO-{\it downfolding} technique, we explore and establish the origin of ferromagnetism in the pyrochlore system, Tl$_{2}$Mn$_{2}$O$_{7}$. It is found to be driven by hybridization induced spin-polarization of the delocalized charge…

We have investigated the effect of Ti doping on the transport properties coupled with the magnetic ones in Sm$_{0.55}$Sr$_{0.45}$Mn$_{1-\eta}$Ti$_{\eta}$O$_3$ ($0 \leq \eta \leq 0.04$). The parent compound, Sm$_{0.55}$Sr$_{0.45}$MnO$_3$,…

Magnetotransport and superconducting properties are investigated for uniformly La-doped SrTiO3 films and GdTiO3/SrTiO3 heterostructures, respectively. GdTiO3/SrTiO3 interfaces exhibit a high-density two-dimensional electron gas on the…

Magnetic properties of stechiometric YTiO3 has been calculated within the single-ion-based paradigm taking into account the low-symmetry crystal field and the intra-atomic spin-orbit coupling of the Ti3+ ion. Despite of the very simplified…

We report \emph{ab initio} predictions on the proper multiferroic (ferromagnetic, insulating and ferroelectric) character of PbTiO$_{3}$ doped with vanadium. V impurities coupled ferromagnetically carry a magnetization of 1 $\mu_{\rm B}$…

Transport and magnetic measurements have been carried out on perovskite Co-oxides R1-xAxCoO3 (R=La, Pr, and Nd; A=Ba, Sr and Ca; 0<x<0.5: All sets of the R and A species except Nd1-xBaxCoO3 have been studied.). With increasing the Sr- or…

The electronic and magnetic properties of transition-metal doped $\beta$-Ge3N4 have been studied using first-principles calculations. The results show that the substitutional transition-metal impurities tend to cluster. The V and Cr doped…