相关论文: Accommodation of Tin in Tetragonal ZrO2

Using the first-principles density-functional theory plan-wave pseudopotential method, we investigate the structure and magnetism in 25% Mn substitutive and interstitial doped monoclinic, tetragonal and cubic ZrO2 systematically. Our…

Recently, the two dimensional (2D) materials have become a potential candidates for various technological applications in spintronics and optoelectronics. In the present study, the structural, electronic, and phase stability of 2D layered…

First-principles calculations based on density functional theory (DFT) and the pseudopotential method have been used to study the stoichiometric and reduced SnO2 (110) surface. The ionic relaxations are found to be moderate for both the…

This study combines surface-sensitive photoemission experiments with density functional theory (DFT) to give a microscopic description of H adsorption-induced modifications of the ZnO(10${\overline{1}}$0) surface electronic structure. We…

The present article describes the size induced changes in the structural arrangement of intrinsic defects present in chemically synthesized ZnO nanoparticles of various sizes. Routine X-ray diffraction (XRD) and Transmission Electron…

In this work a representative nickel superalloy, Ni70W20Nb10, was investigated in the presence of chlorine to quantify its early-stage dissolution behavior. Surface structures were generated from a bulk configuration sampled in equilibrium…

Systematic investigation of atomic structure of N-ion implanted TiO2 (thin films and bulk ceramics) was performed by XPS measurements (core levels and valence bands) and first-principles density functional theory (DFT) calculations. In bulk…

We studied ZrO2-La2/3Sr1/3MnO3 pillar matrix thin films which were found to show anomalous magnetic and electron transport properties controlled by the amount of ZrO2. With the application of an aberration corrected transmission electron…

We suggest that the lithiation of pristine SnO forms a layered Li$_\text{X}$O structure while the expelled tin atoms agglomerate into 'surface' planes separating the Li$_\text{X}$O layers. The proposed lithiation model widely differs from…

Ion implantation is an interesting method to dope semiconducting materials such as zinc oxide provided that the implantation-induced defects can be subsequently removed. Nitrogen implantation followed by anneals under O2 were carried out on…

We perform first-principles calculations of the quasiparticle defect states, charge transition levels, and formation energies of oxygen vacancies in rutile titanium dioxide. The calculations are done within the recently developed combined…

Titanium-based oxides are abundant, chemically stable, non-toxic, and highly versatile materials, with applications ranging from photovoltaics to catalysis. For rutile and anatase phases of Titanium dioxide (TiO2), the bandgap ranges from…

In this talk, we report results of our recent studies to delineate effects of the tensor force on the density dependence of nuclear symmetry energy within phenomenological models. The tensor force active in the isosinglet neutron-proton…

For most applications, zirconia (ZrO2) is doped with yttria. Doping leads to the stabilization of the tetragonal or cubic phase, and increased oxygen ion conductivity. Most previous surface studies of yttria-doped zirconia were plagued by…

Experimental studies of Zn1-xCoxO as thin films or nanocrystals have found ferromagnetism and Curie temperatures above room temperature and that p- or n-type doping of Zn1-xCoxO can change its magnetic state. Bulk Zn1-xCoxO with a low…

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…

Ab initio molecular dynamics simulations using VASP was employed to calculate threshold displacement energies and defect formation energies of Y4Zr3O12 {\delta}-phase, which is the most commonly found phase in newly developed Zr and…

In situ straining experiments were performed in a TEM on an equimolar CoCrFeMnNi (Cantor) high entropy alloy at room and cryogenic temperature. Perfect and partial dislocation activity were recorded in both cases. Twinning directly follows…

The present work reviews the charge compensation in Ni based layered oxides (LiNi1-xMexO2 with x <= 0.2, Me = Co, Mn, space group R-3m) relating performance parameters to changes in the electronic and crystallographic structure of the…

Oxygen vacancies are often attributed to changes in the electronic transport for perovskite oxide materials (ABO$_3$). Here, we use density functional theory (DFT) coupled with non-equilibrium Green's functions (NEGF) to systematically…