Related papers: Unexpected band gap increase in the Fe2VAl Heusler…
Band gap of monolayer and few layers in two dimensional (2D) semiconductors has usually been measured by optical probing such as photoluminescence (PL). However, if their exfoliated thickness is as large as a few nm (multilayer over ~5L),…
Density functional theory (DFT) and thermal DFT (thDFT) calculations were used to evaluate the energy band structure, bandgap, and the total energy of various graphene quantum dots (GQDs). The DFT calculations were performed using local…
The electronic and transport properties of CuInTe2 chalcopyrite are investigated using density functional calculations combined with Boltzmann theory. The band gap predicted from hybrid functional is 0.92 eV, which agrees well with…
We present ARPES data taken from the structurally simplest representative of iron-based superconductors, FeSe, in a wide temperature range. Apart from the variations related to the nematic transition, we detect very pronounced shifts of the…
Finding and designing ferromagnets that operate above room temperature is crucial in advancing high-performance spintronic devices. The pioneering van der Waals (vdW) ferromagnet Fe$_{3}$GaTe$_{2}$ has extended the way for spintronic…
We investigate the thermoelectric properties of some semiconducting Chevrel phases. Band structure calculations are used to compute thermopowers and to estimate of the effects of alloying and disorder on carrier mobility. Alloying on the Mo…
The electronic band structure of correlated Ca3Ru2O7 featuring an antiferromagnetic as well as a structural transition has been determined theoretically at high temperatures, which has led to the understanding of the remarkable properties…
Fe3GaTe2 (FGaT), a two-dimensional (2D) layered ferromagnetic metal, exhibits a high Curie temperature (TC) ~ 360 K along with strong perpendicular magnetic anisotropy (PMA), making it a promising material candidate for next-generation…
We report on fabrication of devices integrating FeTe$_{0.55}$Se$_{0.45}$ with other van-der-Waals materials, measuring transport properties as well as tunneling spectra at variable magnetic fields and temperatures down to 35 mK. Transport…
Although van der Waals (vdW) layered MoS2 shows the phase transformation from the semiconducting 2H-phase to the metallic 1T-phase through chemical lithium intercalation, vdW MoTe2 is thermodynamically reversible between the 2H- and…
Recent studies have reported an interesting class of semiconductor materials that bridge the gap between semiconductors and halfmetallic ferromagnets. These materials, called spin gapless semiconductors, exhibit a bandgap in one of the spin…
In this paper, we have performed first principles calculations to study optoelectronic, thermodynamic and transport properties of Fe2TiGe using density functional theory (DFT). The semi-classical Boltzmann transport theory is used to…
LaMg2H7 is a ternary wide band gap semiconductor that is a member of the hydride family. The bulk physical characteristics of the LaMg2H7 compound, including its structural, electronic band structure, elastic, thermal, and optical…
Strongly interacting electrons in a topologically non trivial band may form exotic phases of matter. An especially intriguing example of which is the fractional quantum anomalous Hall phase, recently discovered in twisted transition metal…
The influence of microstructure on thermoelectricity is increasingly recognized. Approaches for microstructural engineering can hence be exploited to enhance thermoelectric performance, particularly through manipulating crystalline defects,…
We report the results of experimental investigations on structural, magnetic, resistivity, caloric properties of Fe$_2$RhZ (Z=Si,Ge) along with \textit{ab-initio} band structure calculations using first principle simulations. Both these…
We have calculated the temperature dependence of the conductance variation ($\delta S(T)$) of mesoscopic superconductor normal metal(S/N) structures, in the diffusive regime, analysing both weak and strong proximity effects. We show that in…
We investigate the thermoelectric properties of CaAl$_2$Si$_2$-type Zintl phase compounds $AB_2X_2$ ($A$ = Mg, Ca, Sr, Ba, $B$ = Mg, Zn, Cd, and $X$ = P, As, Sb) using first principles band calculations within the Boltzmann transport theory…
We present theoretical and experimental results exploring a half-Heusler compound TmPdSb with unusual band order and metallic surface states. Typically, the half-Heusler systems exhibit topological features in a semimetallic state, and…
Topological materials have been discovered so far largely by searching for existing compounds in crystallographic databases, but there are potentially new topological materials with desirable features that have not been synthesized. One of…