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

$Na_xCoO_2$ has a fascinating and complex magnetic phase diagram that can be further manipulated by doping. Here, we investigated the effect of electron doping on the magnetic coupling among $Co^{4+}$ ions in $Na_xCoO_2$ using density…

Motivated by recent photoemission measurements on the La$_{0.8}$Sr$_{0.2}$NiO$_2$, we carry out a systematic study of the infinite-layer nickelate using both dynamical mean-field theory and density matrix embedding theory. The renormalized…

The spin dynamics in single crystal, electron-doped Ba(Fe1-xCox)2As2 has been investigated by inelastic neutron scattering over the full range from undoped to the overdoped regime. We observe damped magnetic fluctuations in the normal state…

We present a theoretical study of diluted magnetic semiconductors that includes spin-orbit coupling within a realistic host band structure and treats explicitly the effects of disorder due to randomly substituted Mn ions. While spin-orbit…

Electron- and hole-doped La$_2$CoMnO$_6$(LCMO) are investigated using first principles DFT calculations. Hole and electron doping are achieved respectively by introducing Sr$^{2+}$ at La$^{3+}$ sites and by inducing O-site vacancies in…

We investigate the nature of the electronic ground state and electron-lattice couplings for doped chains of CuO_4 plaquettes or CuO_6 octahedra. The undoped configuration implies here Cu 3d^9 and O 2p^6 formal valence states. The results of…

Spin excitations are explored in the electron-doped spin-orbit Mott insulator (Sr$_{1-x}$La$_{x}$)$_3$Ir$_2$O$_7$. As this bilayer square lattice system is doped into the metallic regime, long-range antiferromagnetism vanishes, yet a…

La doped SrFeO$_{3}$, La$_{1/3}$Sr$_{2/3}$FeO$_{3}$, exhibits a metal-to-insulator transition accompanied by both antiferromagnetic and charge ordering states along with the Fe-O bond disproportionation below a critical temperature near…

We use the x-ray diffraction, magnetic susceptibility, isothermal magnetization, and photoelectron spectroscopy to study the structural, magnetic and electronic properties of La$_{(1-x)}$$A_x$CoO$_3$ ($A=$ Sr, Ca; $x=$ 0 -- 0.2)…

Materials that exhibit both strong spin orbit coupling and electron correlation effects are predicted to host numerous new electronic states. One prominent example is the Jeff =1/2 Mott state in Sr2IrO4, where introducing carriers is…

Determining the ground state properties of the two-dimensional Hubbard model has remained an outstanding problem. Applying recent advances in constrained path auxiliary-field quantum Monte Carlo techniques and simulating large rectangular…

Neutron measurements on Ca{1-x}La{x}MnO3 (0.00 <= x <= 0.20) reveal the development of a liquid-like spatial distribution of magnetic droplets of average size ~10 Angstroms, the concentration of which is proportional to x (one cluster per…

We report density functional calculations of the electronic structure and Fermi surface of the BaFe$_2$As$_2$ and LiFeAs phases including doping via the virtual crystal approximation. The results show that contrary to a rigid band picture,…

We study the correlated electronic structure of single-layer iridates based on structurally-undistorted Ba$_2$IrO$_4$. Starting from the first-principles band structure, the interplay between local Coulomb interactions and spin-orbit…

We study theoretically the current debatable issue about the effect of transition-metal (TM) substitution in iron-based superconductors through treating all of the TM ions as randomly distributed impurities. The extra electrons from TM…

The filling-controlled metal-insulator transition (MIT) in a two-dimensional Mott-Hubbard system La1.17-xPbxVS3.17 has been studied by photoemission spectroscopy. With Pb substitution x, chemical potential mu abruptly jumps by ~ 0.07 eV…

To reveal the relative importance of charge doping and defect scattering in substitutionally modified 122 iron pnictides, we perform a systematic first principles study on selected bands at the Fermi level. Disorder effects are induced by…

Using density functional theory (DFT) based electronic structure calculations, the effects of morphology of semiconducting nano structures on the magnetic interaction between two magnetic dopant atoms as well as a possibility of tuning band…

In this work, the electronic and optical properties of a Nitrogen (N) or a Boron (B) doped BeO monolayer are investigated in the framework of density functional theory. It is known that the band gap of a BeO monolayer is large leading to…

Studies of the doping process can provide a better understanding of the superconducting mechanisms in cuprous oxide materials. In this work, we studied the doping effects on the crystal structure, electric, morphologic and magnetic…