相关论文: Electronic properties of A2Zr2O7 (A= Gd, Nd) ceram…

We have investigated the electronic structure of Ba4NbIr3O12 within the density-functional theory (DFT) using the generalized gradient approximation while considering strong Coulomb correlations (GGA+U) in the framework of the fully…

GdNi is a ferrimagnetic material with a Curie temperature Tc = 69 K which exhibits a large magnetocaloric effect, making it useful for magnetic refrigerator applications. We investigate the electronic structure of GdNi by carrying out x-ray…

In this work using the density functional theory (DFT), we have studied the structural, electronic and magnetic properties of uranium dioxide with antiferromagnetic 1k-, 2k-, and 3k-order structures. Ordinary approximations in DFT, such as…

The investigation of devitrification in thermally annealed nanodimensional glassy alloy thin films provides a comprehensive understanding of their thermal stability, which can be used to explore potential applications. The amorphous to…

This work presents a systematic review of the feature-rich essential properties in graphene-related systems using the first-principles method. The geometric and electronic properties are greatly diversified by the number of layers, the…

To experimentally clarify the changes in structural and dynamic heterogeneities in a metallic glass (MG), Gd65Co35, by rejuvenation with a temperature cycling (cryogenic rejuvenation), high-energy x-ray diffraction (HEXRD), anomalous x-ray…

The 3D ternary Li$_2$GeO$_3$ compound, which could serve as the electrolyte material in Li+-based batteries, exhibits an unusual lattice symmetry (orthorhombic crystal), band structure, charge density distribution and density of states. The…

Perturbed angular correlation spectroscopy combined with $ab-initio$ electronic structure calculations is used to unravel the structural phase transition path from the low-temperature polar structure to the high-temperature structural phase…

Ba2ScSbO6 (BSS) has been synthesized in polycrystalline form by solid state reaction. Structural characterization of the compound was done through X-ray diffraction (XRD) followed by Riedvelt analysis of the XRD pattern. The crystal…

The 2D Fermi surface of 1st stage PdAl2Cl8 acceptor-type graphite intercalation compounds (GICs) has been investigated using the Shubnikov-de Haas (SdH) effect. One fundamental frequency is observed, the angular variation of which confirms…

Gadolinium-doped strontium titanate is a typical perovskite structure material which has been studied due their thermomechanical, termoelectrical and electrochemical properties. In this study, local and electronic structure of Sr1-xGdxTiO3…

We report structural and magnetic properties studies of large high quality single-crystals of the frustrated magnet, Nd$_2$Zr$_2$O$_7$. Powder x-ray diffraction analysis confirms that Nd$_2$Zr$_2$O$_7$ adopts the pyrochlore structure.…

The electronic structure of nanocylinder without and with a small perturbation is investigated with the help of calculation of the local density of states. A continuum gauge field-theory model is used for this purpose. In this model, Dirac…

In this study structural and mechanical properties of a 1 um thick Al2O3 coating, deposited on 316L stainless steel by Pulsed Laser Deposition (PLD), subjected to high energy ion irradiation were assessed. Mechanical properties of pristine…

In this work, we investigate the hydrogen-storage properties of Zr-decorated $\gamma$-graphyne monolayer employing Density Functional Theory (DFT) for green energy storage. We predict that each Zr atom decorated on graphyne sheet (2D) can…

We report density functional theory (DFT) band structure calculations on the transparent conducting oxides CuAlO2, CuGaO2, CuInO2 and CuCrO2. The use of the hybrid functional sX-LDA leads to considerably improved electronic properties…

Ferroelectric ceramics (Ba0.85Ca0.15)(Ti0.9Zr0.1-xSnx)O3 (x=0.00, 0.02, 0.04, 0.06) were prepared by a sol-gel method. Structural investigation revealed the co-existence of tetragonal (P4mm) and orthorhombic (Pmm2) symmetries at room…

The AM2Pn2 (A= Ca, Sr, Ba, Yb, Mg; M= Mn, Zn, Cd, Mg; and Pn=N, P, As, Sb, Bi) family of Zintl phases has been known as thermoelectric materials and has recently gained much attention for highly promising materials for solar absorbers in…

We report a structural phase transition found at Ts = 200 K in a pyrochlore oxide Cd2Re2O7 which shows superconductivity at Tc = 1.0 K. X-ray diffractionexperiments indicate that the phase transition is of the second order, from a…

The chemical and electronic properties of surfaces and interfaces are important for many technologically relevant processes, be it in information processing, where interfacial electronic properties are crucial for device performance, or in…