Related papers: The elastic properties and lattice dynamics for se…

Modeling the high-$T$ paramagnetic state of bulk UO$_2$ by a non-spin-polarized calculation and neglecting the Hubbard-U correction for the $f$ electrons in U atoms, the lattice thermal conductivity of bulk UO$_2$ is investigated by the…

We present a rigorous asymptotic analysis framework for investigating the thermal conductivity of shell lattice metamaterials, extending prior work from mechanical stiffness to heat transfer. Central to our analysis is a new metric, the…

We study elasticity of a perpendicular flux lattice in a layered superconductor with Josephson coupling between layers. We find that the energy contains ln(flux displacement) terms, so that elastic constants cannot be strictly defined.…

The structural, electronic, elastic and optical properties of tetragonal (P4mm) phase of Pb0.5Sn0.5TiO3 (PSTO) and Pb0.5Sn0.5Ti0.5(Zr0.5)O3 (PSTZO) are examined by first-principles calculations based on the density functional theory (DFT)…

It has recently been demonstrated that MoS2 with irregular interlayer rotations can achieve an extreme anisotropy in the lattice thermal conductivity (LTC), which is for example of interest for applications in waste heat management in…

In this work, we have studied the structural, elastic, mechanical, electronic, bonding, acoustic, thermal and optical properties of TaX (X = P, As) in detail via first-principles method using the density functional theory. A comprehensive…

The temperature dependences of the total, crystal lattice and electronic thermal conductivities were investigated in films of topological insulators p-Bi$_{0.5}$Sb$_{1.5}$Te$_{3}$ and p-Bi$_{2}$Te$_{3}$ formed by discrete and thermal…

The structural and thermal properties of bulk Td-WTe2 have been studied by using first-principles calculations. We find that the lattice thermal conductivity of WTe2 is anisotropic, with the highest value along a-axis and lowest one along…

Three novel precipitation strengthened bcc alloys which exhibit a smooth microstructural gradient with composition have been fabricated in bulk form by induction casting. All three alloys are comprised of a mixture of disordered A2-(Fe, Cr)…

We experimentally determine the lattice dynamics of black phosphorus layered crystals through a combination of x-ray diffuse scattering and inelastic x-ray scattering, and we rationalize our experimental findings using $\textit{ab initio}$…

In the quest for novel thermoelectric materials to harvest waste environmental heat, we investigate alkali metal-based Zintl phases X$_2$AgY (X = Na, K, and Y = Sb, Bi) utilizing first-principles methods. We obtain significantly low lattice…

A drastic variation (~47%) in thermal conductivity (\k{appa}) for synthesized samples (TiCoSb1+x, x=0.0, 0.01, 0.02, 0.03, 0.04, and 0.06) is observed. The lowest \k{appa} is reported for the TiCoSb1.02 sample. Thermal variation of \k{appa}…

The elastic, electronic and optical properties of MNNi3 (M= Zn, Sn and Cu) have been calculated using the plane-wave ultrasoft pseudopotential technique which is based on the first-principles density functional theory (DFT) with generalized…

The structural, vibrational, thermodynamical and optical properties of technologically important, weakly coupled MAX compound, Sc2AlC are calculated using density functional theory (DFT). The structural properties of Sc2AlC are compared…

The electronic band structures along with Fermi surface, anisotropy, Vickers hardness, analysis of Mulliken populations, optical and thermodynamic properties were studied for the first time. The optimized unit cell parameters are compared…

The term "MAX phase" refers to a very interesting and important class of layered ternary transition-metal carbides and nitrides with a novel combination of both metal and ceramic-like properties that have made these materials highly…

MAX phase family has been extended by the addition of late transition metals at the A-site with the expectation of diverse functional properties, such as magnetism and catalysis. Here, we present our systematic density functional…

We propose a first-principles model of minimum lattice thermal conductivity ($\kappa_{\rm L}^{\rm min}$) based on a unified theoretical treatment of thermal transport in crystals and glasses. We apply this model to thousands of inorganic…

We present a comprehensive first-principles study of the structural and elastic properties of 2H-MX$_2$ transition metal dichalcogenides (TMDs) (M = W, Mo, Ta, Nb; X = S, Se). Using density functional theory with various van der Waals…

We use ultrafast optical spectroscopy to investigate the electronic and lattice dynamics of the charge-density wave (CDW) material 1$T$-TiSe$_2$ across various temperatures and pump fluences. We reveal a close relationship between the…