Related papers: Recently synthesized (Ti1-xMox)2AlC (0 < x < 0.20)…
Here we analyze multiple symmetry-inequivalent atomic configurations across the entire composition range of the isovalent and isostructural Mo$_x$W$_{1-x}$S$_2$ alloy using density-functional theory and Monte Carlo simulations. Our results…
Transition metal oxides are considered promising thermoelectric materials for harvesting high-temperature waste heat due to their stability, abundance and low toxicity. Despite their typically strong ionic character, they can exhibit…
Two-dimensional carbon allotropes have attracted much attention due to their extraordinary optoelectronic and mechanical properties, which can be exploited for energy conversion and storage applications. In this work, we use density…
Transition-metal dichalcogenides open novel opportunities for the exploration of exciting new physics and devices. As a representative system, 2H-MoS$_2$ has been extensively investigated owing to its unique band structure with a large band…
New determination of the magnetic anisotropy from single crystals of (Fe$_{1-x}$Co$_x$)$_2$B alloys are presented. The anomalous temperature dependence of the anisotropy constant is discussed using the standard Callen-Callen theory, which…
Thermo-elasticity couples the deformation of an elastic (solid) body to its temperature and vice-versa. It is a solid-like property. Highlighting such property in liquids is a paradigm shift: it requires long-range collective interactions…
The stability of Lithium intercalated 2H- and 1T allotropes of Molybdenum disulfide (LixMoS2) is studied within a density-functional theory framework as function of the Li content (x) and the intercalation sites. Octahedral coordination of…
The anisotropic electron transport in the (001) plane of sublimation-grown Cl$_{2}$-NDI (naphthalene diimide) single crystals is analysed over a temperature range between 175 K and 300 K. Upon cooling from room temperature to 175 K the…
Contactless, laser-based resonant ultrasound spectroscopy was utilized to monitor changes in elastic properties in single-crystalline NiTi shape memory alloy. It was observed that the elastic behavior of the temperature-induced B19$^\prime$…
The vortex-lattice melting transitions in two typical iron-based high-Tc superconductor $Ba(Fe_{1-x}Co_{x})_{2}As_{2}$ (122-type) and$Nd(O_{1-x}F_{x})FeAs$ (1111-type) for magnetic fields both parallel and perpendicular to the anisotropy…
Finite-temperature ductility-brittleness and electronic structures of Al$_3$Sc, Al$_2$Sc and AlSc are studied comparatively by first-principles calculations and ab-initio molecular dynamics. Results show that Al$_3$Sc and Al$_2$Sc are…
In this paper, we performed a detailed theoretical study of structural, elastic and electronic properties of two germanides LuAuGe and ScAuGe by means of first-principles calculations using the pseudopotential plane-wave method within the…
We prepared MgB$_{2-x}$Be$_{x}$ ($x=0$, 0.2, 0.3, 0.4, and 0.6) samples where B is substituted with Be. MgB$_{2}$ structure is maintained up to $x=0.6$. In-plane and inter-plane lattice constants were found to decrease and increase,…
Beta-PtO2 is a useful transition metal dioxide, but its fundamental thermodynamic and elastic properties remain unexplored. Using first-principles calculations, we systematically studied the structure, phonon, thermodynamic and elastic…
We investigate the elastic and isotropic aggregate properties of ferromagnetic bcc iron as a function of temperature and pressure by computing the Helmholtz free energies for the volume-conserving strained structures using the…
Engineering thermal transport in two dimensional materials, alloys and heterostructures is critical for the design of next-generation flexible optoelectronic and energy harvesting devices. Direct experimental characterization of lattice…
ThCr2Si2-type Ru-based superconductors LaRu2P2 and LaRu2As2 with Tc ~ 4 K and 7.8 K respectively have been reported very recently. Using the first principles method we investigate the details physical and superconducting properties…
Understanding the non-equilibrium behavior of stainless steel under extreme electronic excitation remains a critical challenge for laser processing and radiation science. We employ a hybrid framework integrating density-functional tight…
We report the structural, mechanical, electronic, optical, thermoelectric properties and spectroscopic limited maximum efficiency (SLME) of oxide double perovskite structure Ba2SbNbO6 and Ba2SbTaO6 compounds. All the investigations were…
We have investigated Vickers hardness and the thermodynamic properties of the recently discovered nanolaminate carbide Ti3SnC2 polymorphs using the first-principles calculations. The chemical bonding shows a combination of covalent, ionic…