相关论文: Electronic structure and magnetism in slightly dop…

The electronic structure and magnetism of Sr$_2$CeIrO$_6$, an Ir-based double perovskite system has been investigated using first-principles calculations. We found that a strong spin-orbit coupling dictate the electronic and magnetic…

We investigate the effect of magnetic impurities on the local quasiparticle density of states (LDOS) in iron-based superconductors. Employing the two-orbital model where 3$d$ electron and hole conduction bands are hybridizing with the…

We investigate the electronic structure and magnetic properties of a $J_\text{eff} = 1/2$ iridate Ca$_4$IrO$_6$ and the implications of doping electrons and holes using ab initio density functional theory. Our calculations considering…

The spin-dependent electronic structures of aluminum-(Al) doped zigzag silicene nanoribbons (ZSiNRs) are investigated by first-principles calculations. When ZSiNRs are substitutionally doped by a single Al atom on different sites in every…

We calculate the correction to the electronic density of states in a disordered ferromagnetic metal induced by spin-wave mediated interaction between the electrons. Our calculation is valid for the case that the exchange splitting in the…

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…

Band calculations for supercells of La$_{(2-x)}$Ba$_x$CuO$_4$ show that the rigid band model for doping is less adequate than what is commonly assumed. In particular, weak ferromagnetism (FM) can appear locally around clusters of high Ba…

We present an interacting model for the electronic and magnetic behavior of a strained $(001)$ atomic layer of Sr$_2$FeMoO$_6,$ which shows room-temperature ferrimagnetism and magnetoresistance with potential spintronics application in the…

We study the spin magnetic moment of a single impurity embedded in a finite-size non-magnetic host exhibiting a band gap. The calculations were performed using a tight-binding model Hamiltonian. The simple criterion for the magnetic to…

Geometrically frustrated magnetic semiconductor $\textrm{CuMnO}_{2}$ has potential applications as photo-catalyst, in photochemical cells and multi-ferroic devices. Electronic band structure in the antiferromagnetic and ferromagnetic phases…

Semiconducting two-dimensional (2D) antiferromagnetic (AFM) transition-metal thiophosphates (MPS3) offer promising opportunities for spintronic applications due to their highly tunable electronic properties. While alloying and intercalation…

We present strong numerical evidence for the band Kondo effect in the doped 2D Hubbard model by showing the systematic change of the density of states, imaginary part of the self-energy, effective magnetic moment and quasiparticle residue…

The physical properties of La$_4$Ni$_3$O$_{10}$ with a 2D-like Ruddlesden-Popper-type crystal structure are extraordinarily dependent on temperature and chemical substitution. By introducing Al$^{3+}$ atoms ($x$) randomly at the Ni-sites,…

The electronic band structures of the LaOFeP superconductor have been calculated theoretically by the first principles method and measured experimentally by electron energy loss spectroscopy. The calculations indicate that the Fe atom in…

We describe procedures to obtain the electronic structure of disordered systems using either tight binding like models or quite directly from ab inito density functional band structure calculations. The band structure is calculated using…

We have investigated the electronic structure of ordered and disordered Sr$_2$FeMoO$_6$ using {\it ab-initio} band structure methods. The effect of disorder was simulated within super-cell calculations to realize several configurations with…

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…

First principles density functional calculations of the electronic and magnetic properties of spinel-structure LiV$_{2}$O$_{4}$ have been performed using the full potential linearized augmented planewave method. The calculations show that…

When a single magnetic adatom is deposited on a surface of a metal, it affects the charge and spin texture of the electron gas surrounding it. The screening of the local moment by conduction electrons gives rise to the Kondo effect. Here we…

Band structure calculations are presented for large supercells of Ba$_2$CuO$_4$ (BCO) with O-vacancies in planar or apic al positions, and of superoxygenated La$_2$CuO$_4$ (LCO) with oxygen interstitials in the La$_2$O$_2$ layers. It is…