相关论文: Defect-impurity complex induced long-range ferroma…

We employ density-functional theory (DFT) in the generalized gradient approximation (GGA) and its extensions GGA+$U$ and GGA+Gutzwiller to calculate the magnetic exchange couplings between pairs of Mn ions substituting Cd in a CdTe crystal…

The electronic properties of graphene nano-flakes (GNFs) with different edge passivation is investigated by using density functional theory. Passivation with F and H atoms are considered: C$_{N_c}$ X$_{N_x}$ (X=F or H). We studied GNFs with…

Using a linear combination of atomic orbitals approach, we report a systematic comparison of various Density Functional Theory (DFT) and hybrid exchange-correlation functionals for the prediction of the electronic and structural properties…

In this study, the structural and magnetic properties of group-IV-doped monolayer GaN were systematically investigated by first-principles calculations. Among all the group-IV dopants, only Ge and Sn atoms prefer to substitute the Ga atom…

Inducing a robust long-range magnetic order in diamagnetic graphene remains a challenge. While nitrogen-doped graphene is reported to be a promising candidate, the corresponding exchange mechanism endures unclear and is essential to tune…

Influence of disorder, antisite defects, martensite transition and compositional variation on the magnetic properties and electronic structure of Mn$_2$NiGa and Mn$_{1+x}$Ni$_{2-x}$Ga magnetic shape memory alloys have been studied by using…

Here we report on detailed studies of the magnetic properties of the wurtzite (Ga,Mn)As cylindrical shells. Ga$_{0.94}$Mn$_{0.06}$As shells have been grown by molecular beam epitaxy at low temperature as a part of multishell cylinders…

We report both zinc-blende (ZB) and wurtzite (WZ) crystal phase self-assembled GaAs quantum dots (QDs) embedding in a single GaAs/AlGaAs core-shell nanowires (NWs). Optical transitions and single-photon characteristics of both kinds of QDs…

Point defects in Ga- and Al-doped ZnO thin films are studied by means of first principles electronic structure calculations. Candidate defects are identified to explain recently observed differences in electrical and spectroscopical…

Thermal decomposition of wurtzite (0001)-oriented GaN was analyzed: in vacuum, under active N exposure, and during growth by rf-plasma assisted molecular beam epitaxy. The GaN decomposition rate was determined by measurements of the Ga…

In the framework of density functional theory (DFT), the structural and magnetic properties of FeN mono nitride have been investigated using the all electrons augmented spherical wave method (ASW) with a generalized gradient GGA functional…

Density-functional studies of the electron states in the dilute magnetic semiconductor GaN:Mn reveal major differences for the case of the Mn impurity at the substitutional site Mn_Ga versus the interstitial site Mn_I. The splitting of the…

Germanium nanowires with p- and n-dopants were synthesized by chemical vapor deposition and used to construct complementary field effect transistors . Electrical transport and x-ray photoelectron spectroscopy data are correlated to glean…

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…

In this study, based on the self-energy method and the total energy calculation, the indirect exchange coupling between two semi-infinite ferromagnetic strips (FM electrodes) separated by metallic graphene nanoribbons (GNRs) is…

Fe-doped ZnO nanocrystals are successfully synthesized and structurally characterized by using x-ray diffraction and transmission electron microscopy. Magnetization measurements on the same system reveal a ferromagnetic to paramagnetic…

Herein, we present a detailed study of the structural, optical, and electrochemical responses of Gd$_2$O$_3$ doped with nickel zinc ferrite nanoparticles. Doping of Ni$_{0.5}$Zn$_{0.5}$Fe$_2$O$_4$ nanoparticles to Gd$_2$O$_3$ powder was…

An oversight of several previous results from local density approximation (LDA) calculations appear to have led to an incomplete, and hence misleading, characterization of the capability of density functional theory (DFT) to describe…

Using first-principles plane wave calculations we predict that electronic and magnetic properties of graphene nanoribbons can be affected by defect-induced itinerant states. The band gaps of armchair nanoribbons can be modified by hydrogen…

The chemical, structural, mechanical, and dynamical stabilities of the $\alpha$- and $\beta$-Ga$_2$O$_3$ are confirmed from respective negative formation energies, negative cohesive energies, favorable elastic constants, and positive phonon…