Related papers: Dynamical, dielectric, and elastic properties of G…
$\alpha$-GeTe(111) is a non-centrosymmetric ferroelectric (FE) material for which a significative lattice distortion combined with a strong spin-orbit interaction gives rise to giant Rashba split states in the bulk and at the surface, which…
In this article, we use hybrid density functional (HSE06) to study the crystal and electronic structures and optical properties of well known phase change memory material $\mathrm{Ge_{2}Sb_{2}Te_{5}}$. We calculate the structural…
Optical properties of ferromagnetic half-metallic full-Heusler Co$_{2}$FeGe alloy are investigated experimentally and theoretically. Co$_{2}$FeGe thin films were obtained by DC magnetron sputtering and show the saturation magnetization at…
The structural, dielectric and dynamical properties of the low temperature antiferromagnetic orthorhombic phase of CaMnO$_3$ have been computed from first principles using a density functional theory approach within the local spin density…
Two-dimensional (2D) bismuth (Bi) layer, known as bismuthene, exhibits $Z2$ topological bulk states due to large spin-orbit coupling that inverts the bands. Using the tight-binding method, we calculate the band structure of buckled…
The dielectric response and structural properties of finite-temperature electron liquids are central to accurately describing the physical behavior of electronic systems. This study presents a robust analytical model for the static…
In recent years, nanoporous thin films have been widely studied for thermoelectric applications. High thermoelectric performance is reported for nanoporous Si films, which is attributed to the dramatically reduced lattice thermal…
The layered iron superconductors are discussed using electronic structure calculations. The four families of compounds discovered so far, including Fe(Se,Te) have closely related electronic structures. The Fermi surface consists of…
The band structure, optical and defects properties of Ba_{2}TeO are systematically investigated using density functional theory with a view to understanding its potential as an optoelectronic or trans- parent conducting material. Ba_{2}TeO…
Pyroelectricity is a very promising phenomenon in three- and two-dimensional (2D) materials, but first-principles calculations have not so far been used to elucidate the underlying mechanisms. Here we report density-functional theory (DFT)…
The structural, electronic and dynamical properties of a group of 2D germanium-based compounds, including GeC, GeN, GeO, GeSi, GeS, GeSe, and germanene, are investigated by employing first-principles calculations. The most stable structure…
This review covers the important advances in recent years in the physics of thin film ferroelectric oxides, the strongest emphasis being on those aspects particular to ferroelectrics in thin film form. We introduce the current state of…
We report the first principles study of structural, elastic, electronic, optical and thermoelectric properties of newly synthesized K2Cu2GeS4. The structural parameters are found to be in good agreement with experimental results. The single…
We study the dielectric response of ferroelectric (FE) thin films with "dead" dielectric layer at the interface with electrodes. The domain structure inevitably forms in the FE film in presence of the dead layer. As a result, the effective…
Low-dimensional ferroelectricity has attracted tremendous attention due to its huge potential in device applications. Here, based on first-principles calculations, we predict the existence of spontaneous in-plane electrical polarization and…
We present a comprehensive computational study on the properties of face-centered cubic and hexagonal chalcogenide Ge2Sb2Te5. We calculate the electronic structure using density functional theory (DFT); the obtained density of states (DOS)…
Metamaterials are artificial periodic structures which represent effective homogeneous medium for electromagnetic fields. Here I show that there exists an important class of such composite systems, metaferroelectrics. They are properly…
Th$_3$Te$_4$ materials are potential candidates for commercial thermoelectric (TE) materials at high-temperature due to their superior physical properties. We incorporate the multiband Boltzmann transport equations with firstprinciples…
Layered transition metal dichalcogenides MoTe$_2$ and WTe$_2$ share almost similar lattice constants as well as topological electronic properties except their structural phase transitions. While the former shows a first-order phase…
Recently synthesized novel phase of germanium selenide ({\gamma}-GeSe) adopts a hexagonal lattice and a surprisingly high conductivity than graphite. This triggers great interests in exploring its potential for thermoelectric applications.…