Related papers: Electronic structure, mechanical and thermodynamic…
Recently SnSe compound was reported to have a peak thermoelectric figure-5 of-merit (ZT) of 2.62 at 923 K, but the ZT values at temperatures below 750 K are relatively low. In this work, the electronic structures of SnSe are calculated…
The existence of several 2D materials with heavy atoms in their composition has been recently demonstrated. The electronic and optical properties of these materials can be accurately computed with numerically intensive density functional…
Here, we present the phonon calculations for thermodynamic properties, thermal expansion and lattice thermal conductivity of Fe$_{2}$VAl in the temperature range of $300-800$ K and compared with existing experiment. Phonon dispersion is…
Platinum is widely used as a pressure calibration standard. However, the established thermal EOS has uncertainties, especially in the high $P$-$T$ range. We use density functional theory to calculate the thermal equation of state of…
We present results of comprehensive study of electronic properties of (TiZrNbCu)(1-x)Ni(x) metallic glasses performed in broad composition range x encompassing both, high entropy (HE) range, and conventional Ni-base alloy concentration…
Linear-scaling electronic structure methods based on the calculation of moments of the underlying electronic Hamiltonian offer a computationally efficient and numerically robust scheme to drive large-scale atomistic simulations, in which…
We report on the elaboration of germanium manganese nanostructured thin films and the measurement of their thermoelectric properties. We investigate the growth of Ge:Mn layers along with a thorough structural characterization of this…
We have investigated the electronic and thermoelectric properties of half-Heusler alloys NiTZ (T = Sc, and Ti; Z = P, As, Sn, and Sb) having 18 valence electron. Calculations are performed by means of density functional theory and Boltzmann…
The measurement of the electronic structure of metal alloys is hampered by the in-applicability of conventional quantum oscillation measurements owing to electron scattering by thermal or alloy disorder. Recent advancements in the study of…
The extended Frank elastic energy density is used to investigate the existence of a stable periodically modulate structure that appears as a ground state exhibiting a twist-bend molecular arrangement. For an unbounded sample, we show that…
We report a series of calculations testing the predictions of the Tran-Blaha functional for the electronic structure and magnetic properties of condensed systems. We find a general improvement in the properties of semiconducting and…
Finite-temperature calculations are relevant for rationalizing material properties yet they are computationally expensive because large system sizes or long simulation times are typically required. Circumventing the need for performing many…
We review thermodynamic limits and scaling limits of electronic structure models for condensed matter. We discuss several mathematical ways to implement these limits in three models of increasing chemical complexity and mathematical…
The electronic structure of HfZn$_{2}$ has been studied based on the density functional theory within the local-density approximation. The calculation indicates that HfZn$_{2}$ shows ferromagnetic instability. Large enhancement of the…
We present a constrained density functional perturbation theory scheme for the calculation of structural and harmonic vibrational properties of insulators in the presence of an excited and thermalized electron-hole plasma. The method is…
Atomic metallic hydrogen has been produced in the laboratory at high pressure and low temperature, prompting further investigations of its different properties. However, purely experimental approaches are infeasible because of the extreme…
We investigated CeNi9In2 compound, which has been considered as a mixed valence (MV) system. Electrical resistivity vs. temperature variation was analysed in terms of the model proposed by Freimuth for systems with unstable 4f shell. At low…
Td-WTe2 is a topological Weyl semimetal. WTe2 in the orthorhombic structure is stable at room temperature. Elastic, electronic, bonding, and optoelectronic properties of WTe2 have been investigated in detail in this work using the density…
The electronic band structure and elastic properties of the Cd${}_{16}$Se${}_{15}$Te solid state solution in the framework of the density functional theory calculations are investigated. The structure of the sample is constructed on the…
Thermoelectric materials, which can convert waste heat to electricity or be utilized as solid-state coolers, hold promise for sustainable energy applications. However, optimizing thermoelectric performance remains a significant challenge…