Related papers: Dynamical, dielectric, and elastic properties of G…
We report an ab initio molecular dynamics simulation study of several static and dynamic properties of the liquid 3d transition metals. The calculated static structure factors show qualitative agreement with the available experimental data,…
FeSe stands out among iron-based superconductors due to its extended nematic phase without the onset of long-range magnetic order. While strain-dependent electrical resistivity has been extensively explored to probe nematicity, its…
The mechanical behavior of two-dimensional (2D) materials across 2D phase changes is unknown, and the finite temperature ($T$) elasticity of paradigmatic SnSe monolayers -- ferroelectric 2D materials turning paraelectric as their unit cell…
The structural and electronic properties of FeSe ultra-thin layers on Bi$_{2}$Se$_{3}$ have been investigated with a combination of scanning tunneling microscopy and spectroscopy and angle-resolved photoemission spectroscopy. The FeSe…
We present a comprehensive first-principles investigation of the structural, electronic, optical, and thermodynamic properties of BeX compounds (X = S, Se, Te) under hydrostatic pressures ranging from 0 to 10 GPa. Calculations were…
Two dimensional (2D) materials have received a surge in research interest due to their exciting range of properties. Here we show that 2D cobalt telluride (Co2Te3), successfully synthesized via liquid-phase exfoliation in an organic…
The properties of two-dimensional (2D) materials have been extensively studied and applied in various applications. Our interest is to theoretically investigate the thermal transport and thermoelectric properties of the 2D transition metal…
The structural, electronic, and dielectric (optical) properties of graphene-like 2D MgO monolayer have been explored through first-principles calculations under bi-axial tensile and compressive mechanical strain within a range of -10% to…
The discovery of two-dimensional (2D) materials possessing switchable spontaneous polarization with atomic thickness opens up exciting opportunities to realize ultrathin, high-density electronic devices with potential applications ranging…
The recently discovered ferroelectric nematic liquid crystals have been reported to exhibit very large dielectric permittivity values. Here, we report a systematic investigation of the dielectric behavior of a prototypical ferroelectric…
The effect of doping on electronic and other related properties of PbO-type FeSe1-xTex has been investigated theoretically using density functional method. The elastic properties for mono- and poly-crystalline FeSe1-xTex system are…
The optical and electronic properties of the {\alpha}-SiTe, {\beta}-SiTe, and RX-SiTe_2 are investigated. A detailed analysis of electronic properties is done using standard density functional theory (DFT) and hybrid functional (HSE06)…
The optical properties of layered tungsten ditelluride have been measured over a wide temperature and frequency range for light polarized in the $a$-$b$ planes. A striking low-frequency plasma edge develops in the reflectance at low…
In the limit of small concentrations and weak applied electric fields, the dielectric permittivity of suspensions of arbitrarily shaped, shelled and charged particles is calculated. It is proved that the dielectric behavior at low…
The thermoelectric properties of two typical SiGe nanotubes are investigated using a combination of density functional theory, Boltzmann transport theory, and molecular dynamics simulations. Unlike carbon nanotubes, these SiGe nanotubes…
We study dispersion properties of layered metal-dielectric media having different layers thicknesses ratios. Plotting dispersion diagrams and isofrequency contours, we find that strong nonlocality is inherent property of such periodic…
Heusler type compounds have long been recognized as potential thermoelectric (TE) materials. Here, the experimentally observed TE properties of Fe$_{2}$VAl are understood through electronic structure calculations in the temperature range of…
The nonlinear optical properties and electro-optic effects of some oxygen-octahedric ferroelectrics are studied by the density functional theory (DFT) in the local density approximation (LDA) expressions based on first principle…
The use of multifunctional composite materials adopting piezo-electric periodic cellular lattice structures with auxetic elastic behavior is a recent and promising solution in the design of piezoelectric sensors. In the present work,…
Nanostructured materials have emerged as an alternative to enhance the figure of merit (ZT) of thermoelectric (TE) devices. Graphene exhibits a high electrical conductivity (in-plane) that is necessary for a high ZT; however, this effect is…