Related papers: On the isotope effects of ZrX2 (X = H, D and T): A…
The intermetallic compound ZrCo and its hydrides are important materials for their use in hydrogen isotope storage. The dynamical, thermodynamic and elastic properties of ZrCo and its hydrides ZrCoX3 (X= H, D and T) are reported. While the…
We have performed a first-principles study of the structural and vibrational properties of the three low-pressure (cubic, tetragonal, and especially monoclinic) phases of ZrO2, with special attention to the computation of the zone-center…
Transition metal dichalcogenides (TMDCs) belong to technologically important compounds. We have explored the structural, elastic, bonding, optoelectronic and some thermo-physical properties of ZrX2 (X = S, Se, Te) TMDCs in details via…
The electronic structure and thermoelectric properties of ZrRuTe-based Half-Heusler compounds are studied using density functional theory (DFT) and Boltzmann transport formalism. Based on rigorous computations of electron relaxation time…
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…
Using density-functional theory with ultrasoft pseudopotentials, we previously investigated the structural and electronic properties of the low-pressure (cubic, tetragonal, and monoclinic) phases of ZrO2 and HfO2, in order to elucidate…
The paper presents the first-principle calculation of the electron-phonon coupling and the temperature dependence of the intrinsic electrical resistivity of the zirconium-hydrogen system with various hydrogen concentrations. The nature of…
Transition metal penta-tellurides, ZrTe5 and HfTe5 have been recently drawn a lot of attention due to their fascinating physical properties and for being prominent materials showing topological phase transitions. In this study, we…
A 2D temperature-dependent effective potential is calculated for the interacting longitudinal and transverse $L-$phonons of $\beta$ zirconium in the frozen-phonon model. The effective potentials obtained for different temperatures are used…
Structural, electronic, and optical properties for the cubic, tetragonal, and monoclinic crystalline phases of ZrO2, as derived from it ab initio full-relativistic calculations, are presented. The electronic structure calculations were…
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…
Zirconium alloys are used as nuclear fuel cladding material due to their mechanical and corrosion resistant properties together with their favorable cross-section for neutron scattering. At running conditions, however, there will be an…
The anharmonic phenomena in Zirconium Hydrides and Deuterides, including {\epsilon}-ZrH2, {\gamma}-ZrH, and {\gamma}-ZrD, have been investigated from aspects of inelastic neutron scattering (INS) and lattice dynamics calculations within the…
ZrW2O8 exhibits isotropic negative thermal expansions over its entire temperature range of stability, yet so far its physical properties and mechanism have not been fully addressed. In this article, the electronic structure, elastic,…
The electronic structure and chemical bonding in reactively magnetron sputtered ZrHx (x=0.15, 0.30, 1.16) thin films with oxygen content as low as 0.2 at% are investigated by 4d valence band, shallow 4p core-level and 3d core-level X-ray…
Thermoelectric materials based on earth-abundant and non-toxic elements are very useful in cost-effective and eco-friendly waste heat management systems. The constituents of SrGaSnH are earth-abundant and non-toxic, thus we have chosen…
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…
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.…
Motivated by the successful synthesis of isolated ZrS2 and HfS2 transition metal dichalcogenide (TMD) monolayers and inspired by their nearly identical lattice constants, we construct and investigate a vertical ZrS2/HfS2 van der Waals (vdW)…
Zirconolite, CaZrTi2O7, is a proposed ceramic for the use in disposal of highly active nuclear waste. Density functional theory (DFT) has been used, in conjunction with a random search technique, to identify the stable interstitial sites…