Related papers: Ab Initio Study of Phase Stability in Doped TiO2

Photocatalytic nitrogen fixation provides a promising route to produce reactive nitrogen compounds at benign conditions. Titania has been reported as an active photocatalyst for reduction of dinitrogen to ammonia; however there is little…

This study investigates Mn-Zn ferrites (nominal composition \ce{Mn_{0.5}Zn_{0.5}Fe2O4}, MZF) substituted with tetravalent (\ce{Si^{4+}}), trivalent (\ce{Co^{3+}}), and divalent (\ce{Ca^{2+}}, \ce{Mg^{2+}}, \ce{Sn^{2+}}) ions. We…

Structural and electronic properties comparison between anatase, rutile and monoclinic TiO2(B) titania polymorphs in bulk and related nanostructures simulated by two-dimensional slabs has been performed by means of density functional theory…

The electronic properties of pure and As-doped Si nanowires with radii up to 9.53 nm are studied using large scale density functional theory (DFT) calculations. We show that, for the undoped nanowires, the DFT bandgap reduces with…

The metal-insulator transition (MIT) of VO2 is discussed with particular emphasis on the structural instability of the rutile compounds toward dimerization. Ti substitution experiments reveal that the MIT is robust up to 20% Ti…

In this study we report on the results from emission $^{57}$Fe M${\"o}$ssbauer Spectroscopy experiments, using dilute $^{57}$Mn implantation into pristine (TiO$_2$) and hydrogenated anatase held at temperatures between 300-700 K. Results of…

Using an ab initio density functional theory (DFT) based electronic structure method, we study the effects of adatoms on the electronic properties of monolayer transition metal dichalcogenide (TMD) Molybdenum-disulfide (MoS2). We consider…

We use combine high resolution neutron diffraction (HRPD) with density functional theory (DFT) to investigate the exchange striction at the Curie temperature (TC) of Fe2P and to examine the effect of boron and carbon doping on the P site.…

We report the interplay between charge-density-wave (CDW) and superconductivity of 1$T$-Fe$_{x}$Ta$_{1-x}$S$_{2}$ ($0\leq x \leq 0.05$) single crystals. The CDW order is gradually suppressed by Fe-doping, accompanied by the disappearance of…

Using first principles calculations, we analyze structural and magnetic trends as a function of charge doping and pressure in BaFe$_2$As$_2$, and compare to experimentally established facts. We find that density functional theory, while…

We study the electronic structures of TiO2/Ti4O7 and Ta2O5/TaO2 interfaces using the screened exchange (sX-LDA) functional. Both of these bilayer structures are useful infrastructures for high performance RRAMs. We find that the system…

We present a density-functional theory (DFT) study of the structural, electronic, and chemical bonding behaviour in germanium (Ge)-doped vanadium dioxide (VO$_2$). Our motivation is to explain the reported increase of the metal-insulator…

We investigate the binding surface along the Bain path and phonon dispersion relations for the cubic phase of the ferromagnetic binary alloys Fe3X (X = Ni, Pd, Pt) for L12 and DO22 ordered phases from first principles by means of density…

This study systematically investigates the effects of Ge, Ga, and Al doping on the mechanical and electronic properties of cubic Cr$_3$Si using first-principles density functional theory (DFT). Doping increases lattice constants from 4.50…

We present density functional theory (DFT) calculations and a full set of X-ray spectra (resonant inelastic X-ray scattering and X-ray photoelectron spectra) measurements of single crystal CaFe2As2. The experimental valence band spectra are…

The isostructural transition in the tetragonal phase, with sizable change in the anion-height, is realized in heavily H-doped LaFeAsO and (La,P) co-doped CaFe$_2$As$_2$. In these compounds, the superconductivity with higher-Tc (40~50 K) is…

The next-nearest-neighbour hopping term t' is shown to stabilize the AF state of the doped Hubbard model with respect to transverse perturbations in the order- parameter by strongly suppressing the intraband particle-hole processes. For a…

The chemical ordering, electrical, optical, and magnetic properties of $Na_{0.5}Bi_{0.5}TiO_{3}$ (NBT) and 25$\%$ dysprosium doped NBT (DyNBT) were investigated in the framework of first-principles calculations using the full potential…

We report a reversible and hysteretic change in the topography measured with a scanning tunneling microscope near a single Fe dopant in a GaAs surface when a small positive bias voltage is applied. First-principles calculations of the…

We present the results of a density functional theory (DFT) investigation of the surfaces of rutile-like vanadium dioxide, VO2(R). We calculate the surface energies of low Miller index planes, and find that the most stable surface…