Related papers: Pressure dependence of the band-gap energy in BiTe…

Semilocal and dispersion-corrected density-functional calculations have been performed to study the crystal structure, equation of state, and electronic structure of metal tellurohalides with chemical formula MeTeI where Me=Bi, Au, or Pd. A…

A topological phase transition from a trivial insulator to a $\mathbb{Z}_2$ topological insulator requires the bulk band gap to vanish. In the case of noncentrosymmetric materials, these phases are separated by a gapless Weyl semimetal…

We study the possibility of pressure-induced transitions from a normal semiconductor to a topological insulator (TI) in bismuth tellurohalides using density functional theory and tight-binding method. In BiTeI this transition is realized…

We report the observation of two signatures of a pressure-induced topological quantum phase transition in the polar semiconductor BiTeI using x-ray powder diffraction and infrared spectroscopy. The x-ray data confirm that BiTeI remains in…

We performed X-ray diffraction and electrical resistivity measurement up to pressures of 5 GPa and the first-principles calculations utilizing experimental structural parameters to investigate the pressure-induced topological phase…

At ambient pressure, BiTeI is the first material found to exhibit a giant Rashba splitting of the bulk electronic bands. At low pressures, BiTeI undergoes a transition from trivial insulator to topological insulator. At still higher…

A pressure-induced topological quantum phase transition has been theoretically predicted for the semiconductor BiTeI with giant Rashba spin splitting. In this work, the evolution of the electrical transport properties in BiTeI and BiTeBr is…

Titanium dioxide (TiO2) is a wide band gap semiconducting material which is promising for photocatalysis. Here we present first-principles calculations to study the pressure dependence of structural and electronic properties of two TiO2…

Bi2Se3 and Bi2Te3 are layered compounds of technological importance, being excellent thermoelectric materials as well as topological insulators. We report density functional theory calculations of the atomic, electronic and thermoelectric…

Recent progress in understanding the electronic band topology and emergent topological properties encourage us to reconsider the band structure of well-known materials including elemental substances. Controlling such a band topology by…

Bandgap engineering of low-dimensional materials forms a robust basis for advancements in optoelectronic technologies. Platinum diselenide (PtSe2) material exhibits a transition from semi-metal to semiconductor (SM-SC) when going from bulk…

BiTeI is a giant Rashba spin splitting system, in which a non-centro symmetric topological phase has recently been suggested to appear under high pressure. We investigated the optical properties of this compound, reflectivity and…

We report a series of high-pressure electrical transport, magnetic susceptibility, and x-ray diffraction measurements on single crystals of the weak topological insulator Bi2TeI and the topological metal Bi3TeI. Room temperature x-ray…

Epitaxial bilayer silicon oxide is a transferable two-dimensional material predicted to be a wide band gap semiconductor, with potential applications for deep UV optoelectronics, or as a building block of van der Waals heterostructures. The…

Besides its predicted promising high electron mobilities at room temperature, PtSe2 bandgap sensitively depends on the number of monolayers combined by van der Waals interaction according to our calculations. We understand this by using…

We calculate the electronic structure of the narrow gap semiconductors PbTe, SnTe and GeTe in the cubic phase using density functional theory (DFT) and the $G_0W_0$ method. Within DFT, we show that the band ordering obtained with a…

We report a density-functional theory study of the structural and electronic properties of Cd2V2O7 under high-pressure conditions. The calculations have been performed by using first-principle calculations with the CRYSTAL program. The…

The layered van der Waals material ZrTe$_5$ is known as a candidate topological insulator (TI), however its topological phase and the relation with other properties such as an apparent Dirac semimetallic state is still a subject of debate.…

We present a theoretical study of dispersion of states which form the bulk band-gap edges in the three-dimensional topological insulator Bi2Te3. Within density functional theory, we analyze the effect of atomic positions varying within the…

An excitonic insulator (EI) phase is a consequence of collective many-body effects where an optical band gap is formed by the condensation of electron-hole pairs or excitons. We report pressure-dependent optical pump optical probe…