相关论文: First-principles study of electronic structure, op…
An infrared study of the phonon spectra of ZrW2O8 as a function of temperature which includes the low energy (2-10 meV) region relevant to negative thermal expansion is reported and discussed in the context of specific heat and neutron…
The electronic and optical parameters of {\gamma}-Al2O3 and {\theta}-Al2O3 have been studied by using the first principle within the framework of density function theory (DFT). The computational approach is based on full-potential…
Negative thermal expansion in ZrW2O8 was investigated using a flexibility analysis of ab-initio phonons. It was shown that no previously proposed mechanism adequately describes the atomic-scale origin of negative thermal expansion in this…
Zirconium hydride is an important material for storage of hydrogen isotopes. Here we report the structural, electronic, vibrational and thermodynamic properties of ZrH2, ZrD2 and ZrT2 using density functional theory (DFT). The structural…
This paper gives a short overview of the calculation of thermal properties of materials from first principles, using the Quasi-Harmonic Approximation (QHA). We first introduce some of the thermal properties of interest and describe how they…
The hydration and ammonization of ZrW2O8 is known to lead to positive and negative thermal expansion behaviour respectively. We report ab-initio calculations to understand this anomalous behaviour. We identify the crucial low energy phonon…
The structural, electronic and optical properties of nearly ferromagnetic compound HfZn2 have been studied using ab-initio technique. We have carried out the plane-wave pseudopotential approach within the framework of the first-principles…
The electronic structure and properties of PuO$_{2}$ and Pu$_{2}$O$_{3}$ have been studied from first principles by the all-electron projector-augmented-wave (PAW) method. The local density approximation (LDA)+$U$ and the generalized…
We report a comprehensive temperature dependent Raman measurements on three different phases of monolayer WS2 from 4K to 330K in a wide spectral range. Our studies revels the anomalous nature of the first as well as the higher order…
Chalcogenide perovskites offer superior thermal and aqueous stability as well as a benign elemental composition compared to organic halide perovskites for optoelectronic applications. In this study, the structural, electrical, elastic,…
The full-potential linearized augmented plane wave method with the generalized gradient approximation for the exchange-correlation potential (FLAPW-GGA) is used to predict the electronic and elastic properties of the newly discovered…
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…
Lattice parameter, electronic structure, mechanical and thermodynamic properties of ThN are systematically studied using the projector-augmented-wave method and the generalized gradient approximation based on the density functional theory.…
The structural, dynamical, and thermodynamical properties of diamond, graphite and layered derivatives (graphene, rhombohedral graphite) are computed using a combination of density-functional theory (DFT) total-energy calculations and…
The two-dimensional graphene-like carbon allotrope, graphyne, has been recently fabricated and exhibits many interesting electronic properties. In this work, we investigate the thermoelectric properties of {\gamma}-graphyne by performing…
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…
The elastic, thermodynamic, and electronic properties of fluorite RuO_2 under high pressure are investigated by plane-wave pseudopotential density functional theory. The optimized lattice parameters, elastic constants, bulk modulus, and…
Alloys of hexagonal $\delta$-phase UZr$_2$ have been synthesized and studied by means of heat capacity, magnetic susceptibility, magnetization, electrical resistivity, magnetoresistance, thermoelectric power, thermal conductivity…
In the realm of thermal expansion determination, the quasiharmonic approximation (QHA) stands as a widely embraced method for discerning minima of free energies across diverse temperatures such that the temperature dependence of lattice…
The negative thermal expansion (NTE) compound ZrW2O8 has been well-studied because it remains cubic with a nearly constant, isotropic NTE coefficient over a broad temperature range. However, its elastic constants seem just as strange as its…