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

The local electronic structure of Nd2CuO4 is determined from ab-initio cluster calculations in the framework of density functional theory. Spin-polarized calculations with different multiplicities enable a detailed study of the charge and…

The future of spintronic and semiconductor applications demands materials with tailored electronic and magnetic properties. This study uses density functional theory to investigate the electronic structure of the half-metallic compound…

Ab-initio spin-polarized Density Functional Theory plus U is used to study the electronic and magnetic properties of tetragonal doped barium titanate (Ba$_{1-x}$Eu$_x$O$_3$) system for different europium (Eu$^{3+}$) concentrations. For this…

Ferromagnetism was recently observed at unexpectedly high temperatures in La-doped CaB_6. The starting point of all theoretical proposals to explain this observation is a semimetallic electronic structure calculated for CaB_6 within the…

Co-adsorption of Bi and Sb on Ag(111) at room temperature yields a single-layer Bi(1-x)Sb(x) alloy with a rectangular 3xsqrt(3) structure containing four atoms per unit cell (2/3 ML total coverage) and lacking long-range chemical order. We…

We report a systematic study of electron doping of Sr2RuO4 by non-isovalent substitution of La^(3+) for Sr^(2+). Using a combination of de Haas-van Alphen oscillations, specific heat, and resistivity measurements, we show that electron…

We investigate the electronic structure of BaIrO3, an interesting compound exhibiting charge density wave transition in its insulating phase and ferromagnetic transition at the same temperature, using full potential linearized augmented…

With the intention to reveal the effect of the substitution, Ti-doped InSb alloy, we accomplished a first-principles prediction within the FPLAPW+lo method. We used GGA-PBEsol scheme attached with the improved TB-mBJ approach to predict…

Measurements of the specific heat on the system Ca$_{1-x}$La$_{x}$MnO$_{3}$ (% $x\leq 0.10$) are reported. Particular attention is paid to the effect that doping the parent compound with electrons by substitution of La for Ca has on the…

Recent experimental work has realized a new insulating state of samarium nickelate (SmNiO$_3$), accessible in a reversible manner via high-density electron doping. To elucidate this behavior, we use the first-principles density functional…

The magnetic phases of electron-doped infinite-layer Sr$_{1-x}$La$_x$CuO$_2$ are elucidated by first-principles density functional calculations. The antiferromagnetic parent state, metallic transition, as well as lattice evolution with…

The ground state (GS) properties of the quasi-one-dimensional $AB_2$ Hubbard model are investigated taking the effects of charge and spin quantum fluctuations on equal footing. In the strong-coupling regime, we derive a low-energy…

By means of first-principles density-functional theory (DFT) calculations, we perform a comparative analysis of the electronic and magnetic properties of transition metal-doped TiO$_2$. The electronic band gaps of Ti$_x$M$_{1-x}$O$_2$,…

The magnetic and electronic structures of $3d$ impurity atoms from Sc to Zn in ferromagnetic body-centered cubic iron are investigated using the all-electron full-potential linearized augmented plane-wave method based on the generalized…

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…

The electron-doping-driven collapse of the charge gap and staggered magnetization of the spin-orbit-assisted Mott insulator Sr$_{3}$Ir$_{2}$O$_{7}$ is explored via first-principles computational methods. In the antiferromagnetic phase, the…

We have studied in details the electronic structure and magnetism in M (Mn and Cr) doped semiconducting half-Heusler compounds FeVSb, CoTiSb and NiTiSn (XM$_{x}$Y$_{1-x}$Z) in a wide concentration range using local-spin density functional…

Defect-induced magnetism in graphene has been predicted theoretically and observed experimentally. However, there are open questions about the origin of the magnetic behavior when substitutional impurities with $sp$ electrons are…

The recent observation of magnetization plateaus in rare-earth metallic tetraborides has drawn a lot of attention to this class of materials. In this work, we investigate the electronic structure of one such canonical system…

Using the strong coupling diagram technique, we calculate the zero-temperature density of states $\rho$ of electrons on a square lattice immersed in a perpendicular uniform magnetic field. The electrons are described by Hubbard Hamiltonian.…