Related papers: Electronic properties of A2Zr2O7 (A= Gd, Nd) ceram…
Two-dimensional (2D) magnetic oxides are increasingly studied for their multifunctional potential in fields like spintronics, optoelectronics, and energy conversion. In this research, we conduct a detailed first-principles study of pure…
Superconducting and structural phase transitions in a pyrochlore oxide Cd2Re2O7 are studied under high pressure by x-ray diffraction and electrical resistivity measurements. A rich P-T phase diagram is obtained, which contains at least two…
A DFT study of the synthesized MAX phase Zr2SeC has been carried out for the first time to explore its physical properties for possible applications in many sectors. The studied properties are compared with prior known MAX phase Zr2SC. The…
Density Functional Theory calculations have been performed to obtain lattice parameters, elastic constants, and electronic properties of ideal pyrochlores with the composition A$_2$B$_2$O$_7$ (where A=La,Y and B=Ti,Sn,Hf, Zr). Some thermal…
A comprehensive study of the structural properties of the heavily investigated rare-earth A2Ir2O7 series under extreme conditions is presented. The series is covered by studying iridates with A = Pr, Sm, Dy-Lu. Temperature- and…
The structure and dielectric properties of 6% $\rm{Sr}^{2+}$-substituted, modified Lead Zirconium Titanate (PZT) piezoelectric ceramic, with composition…
We present a computational study of the electronic properties of amorphous SiO2. The ionic configurations used are the ones generated by an earlier molecular dynamics simulations in which the system was cooled with different cooling rates…
The electronic structure of the kagome staircase compounds, Ni3V2O8 and Co3V2O8, has been investigated using soft x-ray absorption, soft x-ray emission, and resonant inelastic x-ray scattering (RIXS). Comparison between the two compounds,…
Ferroelectric glass-ceramics are promising composite materials with dual properties, of high dielectric permittivity and high dielectric breakdown strength. In this context, new phosphate glass-ceramics 2BaO-0.5Na2O 2.5[(1-x)Nb2O5…
The single-layered perovskite Ca$_2$RuO$_4$, characterized by a 4$d^4$ electron configuration, has been studied from first principles using density functional theory (DFT) using the generalized gradient approximation, with inclusion of…
The structural, thermoelectric, and optical properties of $[NH_3-(CH_2)_4-NH_3]CdCl_4$ were studied using Density Functional Theory (DFT) within the ABINIT code. The GGA-PBE functional, plane wave pseudopotentials, a kinetic energy cutoff…
First-principles density functional calculations are performed within the local density approximation to study the electronic properties of SrZrO$_3$, an insulating 4d-perovskite, in its high-temperature cubic phase, above 1400 K, as well…
This paper addresses the structural characterisation of a series of U/Fe, U/Co and U/Gd multilayers. X-ray reflectivity has been employed to investigate the layer thickness and roughness parameters along the growth direction and high-angle…
The structures and electronic states in all polymorphs of poly(vinylidene fluoride) (PVDF) were calculated in various levels using the CRYSTAL software. The calculated lattice constants with PBE0/cc-pVTZ agreed well with experimental…
In the present work, the atomic and the electronic structures of Au3N, AuN and AuN2 are investigated using first-principles density-functional theory (DFT). We studied cohesive energy vs. volume data for a wide range of possible structures…
Physical properties of a pyrohafnate compound Pr2Hf2O7 have been investigated by ac magnetic susceptibility \chi_ ac(T), dc magnetic susceptibility \chi(T), isothermal magnetization M(H) and heat capacity C_p(T) measurements on…
Being motivated by recent experimental studies, we investigate magnetic structures of the Mo pyrochlores $A_2$Mo$_2$O$_7$ ($A$= Y, Nd, and Gd) and their impact on the electronic properties. The latter are closely related with the behavior…
Textured alumina ceramics were obtained by Spark Plasma Sintering (SPS) of undoped commercial a-Al2O3 powders. Various parameters (density, grain growth, grain size distribution) of the alumina ceramics, sintered at two typical temperatures…
Titanium nitride halides, TiNX (X = F, Cl, Br, I) in the {\alpha}-phase (orthorhombic) are exciting quasi two-dimensional (2D) electronic systems exhibiting a fascinating series of electronic ground states under different conditions.…
The thermal conductivity study on the pyrochlore structured ceramics is important for utilization of these materials as an inert matrix fuel, electrolytes for oxide fuel cell and thermal barrier coating. The impact of porosity, structural…