相关论文: Defects-driven magnetism in bulk $\alpha$-Li$ _{3}…

The effects of nonmagnetic Zn and magnetic Ni substitution for Cu site on magnetism are studied by measurements of uniform magnetic susceptibility for lightly doped La_{2-x}Sr_xCu_{1-z}M_zO_4 (M=Zn or Ni) polycrystalline samples. For the…

Electronic structures of carbides with the rocksalt structure were calculated by full potential electronic codes solving the Kohn-Sham equation. Bonding characters were analyzed by constructing tight-binding Hamiltonian based on…

In a recent Letter, Berciu and Bhatt have presented a mean-field theory of ferromagnetism in III-V semiconductors doped with manganese, starting from an impurity band model. We show that this approach gives an unphysically broad impurity…

Designing new compounds with the coexistence of diverse physical properties is of great significance for broad applications in multifunctional electronic devices. In this work, based on density functional theory, we predict the coexistence…

Cd3As2 is a candidate three-dimensional Dirac semi-metal which has exceedingly high mobility and non-saturating linear magnetoresistance that may be relevant for future practical applications. We report magnetotransport and tunnel diode…

We study from first principles the magnetism in graphene induced by single carbon atom defects. For two types of defects considered in our study, the hydrogen chemisorption defect and the vacancy defect, the itinerant magnetism due to the…

The weak itinerant magnetic properties of $A_2$Ni$_7$ compounds with $A$ = {Y, La} have been investigated using electronic band structure calculations in the relation with their polymorphic crystal structures. These compounds crystallizes…

The roles of oxygen vacancies on the electronic and magnetic properties of Ni doped In$_2$O$_3$ have been studied by first-principles calculations based on hybrid functional theory. Our results predict that the Ni-doped In$_2$O$_3$ system…

Ab initio calculation results for the electronic structure of disordered bcc Fe(x)Al(1-x) (0.4<x<0.75), Co(x)Al(1-x) and Ni(x)Al(1-x) (x=0.4; 0.5; 0.6) alloys near the 1:1 stoichiometry, as well as of the ordered B2 (FeAl, CoAl, NiAl)…

The effect of disorder on transport and magnetization in ferromagnetic III-V semiconductors, in particular (Ga,Mn)As, is studied theoretically. We show that Coulomb-induced correlations of the defect positions are crucial for the transport…

The magnetic phase diagram of the quarter-filled generalized Wigner lattice with nearest- and next-nearest-neighbor hopping t_1 and t_2 is explored. We find a region at negative t_2 with fully saturated ferromagnetic ground states that we…

The possibilities to induce magnetism in the non-magnetic bulk alpha-FeSi2 by means of lattice distortions or intercalation with metal or non-metal ions of light elements is investigated theoretically by combined ab initio and model…

We present a detailed analysis of the role of native point defects in the antiferromagnetic (AFM) phases of bulk chromium nitride (CrN). We perform first-principles calculations using local spin-density approximation, including local…

Using LDA+$U$, we investigate Li-doped rutile SnO$_2$(001) surface. The surface defect formation energy shows that it is easier for Li to be doped at surface Sn site than bulk Sn site in SnO$_2$. Li at surface and sub-surface Sn sites has a…

Spin-polarized band calculations for supercells of SrB$_{6}$, where a La-, In- or Al- impurity or a vacancy is replacing one Sr, are performed within the local spin density approximation. Moderately large cells with 8 formula units (56…

We perform model calculations for a stretched LiF molecule, demonstrating that nonadiabatic charge transfer effects can be accurately and seamlessly described within a density functional framework. In alkali halides like LiF, there is an…

Electronic states and magnetic properties of single $Mn$ impurity and dimer doped in narrow-gap and wide-gap $III$-$V$ semiconductors have been studied systematically. It has been found that in the ground state for single $Mn$ impurity,…

We study the effect of the non-magnetic 3\textit{d} atoms on the magnetic properties of the half-metallic (HM) semi-Heusler alloys Co$_{1-x}$Cu$_{x}$MnSb and Ni$_{1-x}$Cu$_{x}$MnSb ($0 \leq x \leq 1$) using first-principles calculations. We…

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…

The electronic and magnetic properties of iron-doped topological insulator Bi1.84-xFe0.16CaxSe3 single crystals were studied. By co-doping Fe and Ca atoms, ferromagnetic bulk states with different carrier density (from n-type to p-type)…