相关论文: Ab initio electronic structure and optical conduct…
We present a comparative study of the optical properties - reflectance, transmission and optical conductivity - and Raman spectra of two layered bismuth-tellurohalides BiTeBr and BiTeCl at 300 K and 5 K, for light polarized in the a-b…
Layered non-centrosymmetric bismuth tellurohalides are being examined as candidates for topological insulators. Pressure is believed to be essential for inducing and tuning topological order in these systems. Through electrical transport…
Spintronics is aimed at active controlling and manipulating the spin degrees of freedom in semiconductor devices. A promising way to achieve this goal is to make use of the tunable Rashba effect that relies on the spin-orbit interaction…
It has been recently suggested that the coexistence of ferroelectricity and Rashba-like spin-splitting effects due to spin-orbit coupling in a single material may allow for a non-volatile electric control of spin degrees of freedom. In the…
Bulk bismuth presents outstanding optical properties, such as a giant infrared refractive index (n near 10) and a negative ultraviolet visible permittivity induced by giant interband electronic transitions. Although such properties are very…
We perform first-principles calculations of electronic and dielectric properties of bismuthene functionalized with small ligands using first-principle calculations. We show that all functionalized structures have topological insulating (TI)…
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…
We investigate the structure and electronic spectra properties of two-dimensional amorphous bismuthene structures and show that these systems are topological insulators. We employ realistic modeling of amorphous geometries together with…
The structural electronic and optical properties of intermetallic compound MgRh were investigated by using the ab-initio technique from CASTEP code. In this study we have carried out the pseudo-potential plane-wave (PP-PW) method based on…
Bismuth produces different types of ordered superstructures on the InAs(100) surface, depending on the growth procedure and coverage. The (2x1) phase forms at completion of a Bi monolayer and consists of a uniformly oriented array of…
The elastic, thermodynamic, electronic, and optical properties of recently discovered and potentially technologically important transition metal boride NbRuB, have been investigated using the density functional formalism. Both generalized…
Titanium nitride halides, TiNX (X = F, Cl, Br, I) in the {\alpha}-phase (orthorhombic) are exciting quasi two-dimensional (2D) electronic systems exhibiting a fascinating series of electronic ground states under different conditions.…
By means of density functional theory the electronic structure of the MgB2 superconductor was characterised and compared with that of the related iso-structural systems: AlB2, ZrB2, NbB2, and TaB2. Using the full-potential linearized…
In recent years, there is an increasing interest in transport phenomena that are fundamentally linked to the presence of multiple bands. In this thesis, we develop, discuss, and apply a theory of the electrical conductivity that includes…
The optical conductivity and the spectral weight of four topological insulators with increasing chemical compensation (Bi2Se3, Bi2-xCaxSe3, Bi2Se2Te, Bi2Te2Se) have been measured from 5 to 300 K and from sub-THz to visible frequencies. The…
We present a class of Rashba systems in hexagonal semiconducting compounds, where an electrical control over spin-orbital texture is provided by their bulk ferroelectricity. Our first-principles calculations reveal a number of such…
The non-centrosymmetric semiconductors BiTeX (X = Cl, Br, I) show large Rashba-type spin-orbit splittings in their electronic structure making them candidate materials for spin-based electronics. However, BiTeI(0001) single crystal surfaces…
We performed density functional calculations for ultra-thin bismuth surface alloys: surface alloys of bismuth and face-centered cubic metals Bi/$M$(111)-$(\sqrt{3}\times\sqrt{3})R30\deg$ ($M$=Cu, Ag, Au, Ni, Co, and Fe). Our calculated…
The dynamical, dielectric and elastic properties of GeTe, a ferroelectric material in its low temperature rhombohedral phase, have been investigated using first-principles density functional theory. We report the electronic energy bands,…
In the present study we have investigated the structural properties, electronic band dispersion, elastic constants, acoustic behavior, phonon spectrum, optical properties, and a number of thermophysical parameters of binary topological…