Related papers: First principles modelling of magnesium titanium h…
We construct a phase diagram of the parent compound Fe1+xTe as a function of interstitial iron x in terms of the electronic, structural, and magnetic properties. For a concentration of x < 10%, Fe1+xTe undergoes a "semimetal" to metal…
The physical property characterization of Al doped Mg1-xAlxB2 system with x = 0.0 to 0.50 is reported. The results related to phase formation, structural transition, resistivity R(T) and magnetization M(T) measurements are discussed in…
We study the structural, dynamical and electronic properties of amorphous Si\sub{1-x}Ge\sub{x}:H alloys using first principles local basis molecular dynamics simulation. The network topology and defects in the amorphous network have been…
Manganese ferrite (MnFe2O4) and copper doped manganese ferrite (Mn0.75Cu0.25Fe2O4) soft materials were synthesized through solid-state sintering method. The phase purity and quality were confirmed from x-ray diffraction patterns. Then the…
The physical properties and structural evolution of the MX$_2$-type solid solution Au$_{1-x}$Pd$_x$Te$_2$ are reported. The end member AuTe$_2$ is a normal metal with a monoclinic distorted CdI$_2$-type structure with preformed Te-Te…
The surfaces of metal oxides often are reconstructed with a geometry and composition that is considerably different from a simple termination of the bulk. Such structures can also be viewed as ultrathin films, epitaxed on a substrate. Here,…
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…
Superconducting magnesium diboride has been prepared with intra-granular TiB precipitates that have appropriate size and spacing for the pinning of superconducting vortices. The TiB particles have a size ranging from 1 nm to 20 nm and a…
The layered structure of LiPdH was theoretically suggested to be a superconductor as a result of its larger electron-phonon coupling constant compared to that of PdH. However, the experimental results reported contrary findings, with no…
Electron diffraction and high resolution microscopy have been performed on Mg1-xAlxB2 with x~0.5. This composition displays a superstructure with a repeat period of exactly 2c along the c axis and about 10 nm in the a-b plane. The…
We have used diffusion Monte Carlo (DMC) calculations to study the structural properties of magnesium hydride (MgH$_2$), including the pressure-volume equation of state, the cohesive energy and the enthalpy of formation from magnesium bulk…
We investigate the structural stability and magnetic properties of cubic, tetragonal and hexagonal phases of Mn3Z (Z=Ga, Sn and Ge) Heusler compounds using first-principles density-functional theory. We propose that the cubic phase plays an…
Hydrogen as a fuel can be stored safely with high volumetric density in metals. It can, however, also be detrimental to metals causing embrittlement. Understanding fundamental behavior of hydrogen at atomic scale is key to improve the…
Chemically and mechanically exfoliated MoS$_2$ single-layer samples have substantially different properties. While mechanically exfoliated single-layers are mono-phase (1H polytype with Mo in trigonal prismatic coordination), the chemically…
We used by in-situ high energy X-ray diffraction to inestigate the deformation behavior of Grade 2 commercially pure titanium that was hydrogen charged to form hydrides. The results showed that the peak broadening in the diffraction…
Realistic oxide materials are often semiconductors, in particular at elevated temperatures, and their surfaces contain undercoordiated atoms at structural defects such as steps and corners. Using hybrid density-functional theory and ab…
Structural, mechanical, electronic, and thermodynamic properties of fluorite and tetragonal phases of ZrH$_{2}$ are systematically studied by employing the density functional theory within generalized gradient approximation. The existence…
We report on structural, magnetic and transport properties of a new set of the high-pressuresynthesized compounds Mn$_{1-x}$Rh$x$Ge ($0 \leq x \leq 1$) with the chiral magnetic ordering. The magnetic and transport properties depend…
The effects of Fe-ion irradiation on the crystal structure and superconducting properties of MgB$_2$ thin films were investigated. Pristine samples were prepared using hybrid physical-chemical vapor deposition (HPCVD), and ion irradiation…
Electronic and magnetic properties of Ga$_{1-x}$Mn$_{x}$As, obtained from first-principles calculations employing the hybrid HSE06 functional, are presented for $x=6.25\%$ and $12.5\%$ under pressures ranging from 0 to 15 GPa. In agreement…