相关论文: Energetics and magnetism of Co-doped GaN(0001) sur…

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…

Mn doped semiconductors are extremely interesting systems due to their novel magnetic properties suitable for the spintronics applications. It has been shown recently by both theory and experiment that Mn doped GaN systems have a very high…

In a rather contradictory situation regarding magnetic data on Co-doped ZnO, we have succeeded in fabricating high-quality single crystalline Zn1-xCoxO (x=0.003-0.07) thin films. This gives us the possibility, for the first time, to examine…

First principles total-energy pseudopotential calculations have been performed to investigate STM images of the (110) cross-sectional surface of Mn-doped GaAs. We have considered configurations with Mn in interstitial positions in the…

In order to study the novel gas detection or sensing applications of gallium nitride monolayer (GaN-ML), we mainly focused on the structural, energetic, electronic and magnetic properties of toxic gas molecules (CO, NO) adsorbed on…

We use density-functional theory to describe the initial stages of Fe film growth on GaAs(001), focusing on the interplay between chemistry and magnetism at the interface. Four features appear to be generic: (1) At submonolayer coverages, a…

We have studied the structural, electronic and magnetic properties of spinel $\rm Co_3O_4$(111) surfaces and their interfaces with ZnO (0001) using density functional theory (DFT) within the Generalized Gradient Approximation with on-site…

The structural, electronic, and magnetic properties of (100)-oriented Co$_{2}$MnAl/MgO and Co$_{2}$MnAl/GaAs heterostructures are investigated using plane-wave pseudopotential density functional theory. For the Co$_{2}$MnAl/MgO, CoCo-MgMg,…

We examine the adsorption of a single Ni atom on a monolayer of MgO on a Ag substrate using DFT and DFT+U computational approaches. We find that the electronic and magnetic properties vary considerably across the three binding sites of the…

In this paper we present a thorough first-principles based density functional theory study of the structural stability, electronic, magnetic, and optical properties of pristine and doped gallium phosphide (GaP) monolayers. The pristine GaP…

We studied the magnetic properties of ferromagnetic-semiconductor composites based on nickel and porous-GaN, motivated by the effort to couple magnetic and semiconductor functionality. Nickel-infiltrated and nickel-coated (laminated…

The electronic structure and magnetic properties of La_{1-x}A_{x}MnO_3 are investigated. It is assumed that, at the outermost layer, the environment of the Mn ions does not have cubic symmetry. The e_g orbitals are split and the double…

The effect of Mg codoping and its deposition mode on the Fe distribution in (Ga,Fe)N layers grown by metalorganic vapor phase epitaxy is investigated. Both homogeneously- and digitally-Mg codoped samples are considered and contrasted to the…

Nominally 45 nm GaN:Mg/ 5 nm (Ga,Mn)N / 45 nm GaN:Mg trilayers structures prepared by molecular beam epitaxy on GaN-buffered Al2O3 substrates are investigated to verify whether the indirect co-doping by holes from the cladding layers can…

The adsorption of MgO molecules on a Fe(001) surface was studied using density functional theory (DFT) and projector augmented wave methods. The energetically most favored configurations for different adsorption sites considered were…

We have studied the effects of capping ferromagnetic Ga(1-x)Mn(x)As epilayers with a thin layer of undoped GaAs, and we find that even a few monolayers of GaAs have a significant effect on the ferromagnetic properties. In particular, the…

We study energetic, magnetic, and electronic properties of diluted substitutional Mn-pairs on the reconstructed $(001)$ GaAs surfaces. The studies are based on first-principles calculations in the framework of the density functional theory.…

Ab initio calculations were applied to large size slabs simulations for determination of the properties of the principal structures of the stoichiometric GaN(0001) surface. The results are different from published previously: stoichiometric…

Systematic investigations of the structural and magnetic properties of single crystal (Ga,Mn)N films grown by metal organic vapor phase epitaxy are presented. High resolution transmission electron microscopy, synchrotron x-ray diffraction,…

We have investigated clean and As-covered zinc-blende GaN (001) surfaces, employing first-principles total-energy calculations. For clean GaN surfaces our results reveal a novel surface structure very different from the well-established…