相关论文: First-principles calculation of transition-metal i…

Ultra-scaled FinFET transistors bear unique fingerprint-like device-to-device differences attributed to random single impurities. This paper describes how, through correlation of experimental data with multimillion atom tight-binding…

We use first-principle calculations for transition metal impurities V, Cr, Mn, Fe, Co and Ni in GaAs as well as Cr and Mn in GaN, GaP and GaSb to identify the basic features of the electronic structure of these systems. The microscopic…

The self-interaction corrected local spin-density approximation is used to investigate the ground-state valency configuration of transition metal (TM=Mn, Co) impurities in p-type ZnO. Based on the total energy considerations, we find a…

A method to calculate the effective spin Hamiltonian for a transition metal impurity in a non- magnetic insulating host is presented and applied to the paradigmatic case of Fe in MgO. In a first step we calculate the electronic structure…

Quantifying charge-state transition energy levels of impurities in semiconductors is critical to understanding and engineering their optoelectronic properties for applications ranging from solar photovoltaics to infrared lasers. While these…

The spectroscopic characteristics of systems with adsorbed d impurities on noble metal surfaces should depend on the number and geometric arrangement of the adsorbed atoms and also on their d band filling. Recent experiments using scanning…

We study impurity bound states and impurity-induced order in the superconducting state of LiFeAs within a realistic five-band model based on the band structure and impurity potentials obtained from density functional theory (DFT). In…

In order to examine to what extent the rigid-band-like electron doping scenario is applicable to the transition metal-substituted Fe-based superconductors, we have performed angle-resolved photoemission spectroscopy studies of…

The nature of low-impurity ferromagnetism remains a challenging problem in the solid-state community. Despite initial experiments dating back to the mid-20th century, a comprehensive theoretical explanation and reliable ab initio…

Hybrid functionals and empirical correction schemes are compared to conventional semi-local density functional theory (DFT) calculations in order to assess the predictive power of these methods concerning the formation energy and the charge…

Effective Hamiltonians for LaFeAsO and LaFePO are derived from the downfolding scheme based on first-principles calculations and provide insights for newly discovered superconductivity in the family of LnFeAsO$_{1-x}$F$_x$, Ln = La, Ce, Pr,…

We use the self-interaction corrected local spin-density approximation to investigate the ground state valency configuration of transition metal (TM = Mn, Co) impurities in n- and p-type ZnO. We find that in pure Zn1-xTMxO, the localized…

Density functional theory was applied to study influence of the isolated impurity located on the regular site of the alpha-Fe crystal on the charge and spin density (hyperfine interactions) on the iron nucleus. Calculations were performed…

Recent experiments on Zn-substituted 122-type iron-based superconductors (FeSCs) at electron- and hole- doped region provide us with a testing ground for understanding the effect of Zn impurities in these systems. Our first-principle…

To describe the scattering of superconducting quasiparticles from non-magnetic (Zn) or magnetic (Ni) impurities in optimally doped high T$_c$ cuprates, we propose an effective Anderson model Hamiltonian of a localized electron hybridizing…

Experiments on (Ga,Mn)As in the low-doping insulating phase have shown evidence for the presence of an impurity band at 110 meV above the valence band. The motivation of this paper is to investigate the role of the impurity band in…

The effect of impurities on Fulde-Ferrell-Larkin-Ovchinnikov (FFLO) states in a layered superconductor with d-wave pairing symmetry is investigated using the tight-binding model and the Bogoliubov-de Gennes equations. At low temperature and…

This PhD thesis conducts a focused study of strongly correlated materials with localized electron orbitals. We have studied two real materials (LuNiO$_3$ and VO$_2$) and one model system, i.e., the Anderson impurity model. The thesis is…

We describe a method for calculating, within density functional theory, the electronic structure associated with typical defects which substitute for Cu in the CuO2 planes of high-Tc superconducting materials. The focus is primarily on…

Density functional calculations are performed to study the magnetic order of the severely distorted square planar cupric oxide (CuO) and local spin disorder in it in the presence of the transition metal impurities M (= Cr, Mn, Fe, Co and…