Related papers: Prediction of stable insulating intermetallic comp…
The family of two-dimensional transition metal carbides, so called MXenes, has recently found new members with ordered double transition metals M$'_2$M$"$C$_2$, where M$'$ and M$"$ stand for transition metals. Here, using a set of…
Robust metallic surface states (MSS) of topological insulator (TI) against imperfections and perturbations are important in broad applications such as chemical catalysis and quantum computing. Unfortunately, they are suffered from the…
We report the synthesis and characterization of a Si-based ternary semiconductor Mg$_3$Si$_2$Te$_6$, which exhibits a quasi-two-dimensional structure, where the trigonal Mg$_2$Si$_2$Te$_6$ layers are separated by Mg ions.…
Beryllium (Be) alloys are indispensable in cutting-edge applications due to their unique advantages. However, the scientific understanding about their structure and property is deficient, which greatly restricts their applications within a…
We compare the ability of four popular hybrid density functionals (B3LYP, B3PW91, HSE, and PBE0) for predicting band gaps of semiconductors and insulators over a large benchmark set using a consistent methodology. We observe no significant…
Heusler compounds have emerged as important thermoelectric materials due to their combination of promising electronic transport properties, mechanical robustness and chemical stability -- key aspects for practical device integration. While…
Despite the rapid progress in understanding the first intrinsic magnetic topological insulator MnBi$_2$Te$_4$, its electronic structure remains a topic under debates. Here we perform a thorough spectroscopic investigation into the…
The search for large band gap systems with dissipationless edge states is essential to developing materials that function under a wide range of temperatures. Two-dimensional (2D) topological insulators (TIs) have recently attracted…
We present our findings of a large-scale screening for new synthesizable materials in five M-Sn binaries, M = Na, Ca, Cu, Pd, and Ag. The focus on these systems was motivated by the known richness of M-Sn properties with potential…
The emergence of ferro- and ferrimagnetic behavior in insulating materials is uncommon, largely due to Hund's rules. Utilizing symmetry analysis, first-principles methods, and classical Monte Carlo simulations, \textcolor{black}{we report…
First principle FLAPW-GGA calculations have been performed with the purpose to understand the electronic properties for the newly synthesized tetragonal (space group P4/nmm) layered iron arsenide-oxide: Sr4Sc2Fe2As2O6 doped with titanium.…
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…
High-throughput calculations are a very promising tool for screening a large number of compounds in order to discover new useful materials. Ternary intermetallic are thus investigated in the present work to find new compounds potentially…
The structural, elastic, and electronic properties of the very recently discovered ternary silicide superconductor, Li2IrSi3, have been calculated using ab-initio technique. We have carried out the plane-wave pseudopotential approach within…
Transition metal nitrides have been suggested to have both high hardness and good thermal stability with large potential application value, but so far stable superhard transition metal nitrides have not been synthesized. Here, with our…
We present a computational study of the adhesive and structural properties of the Al/Al2O3 interfaces as building blocks of the Metal-Insulator-Metal (MIM) tunnel devices, where electron transport is accomplished via tunnelling mechanism…
We probe theoretically the emergence of strong coupling in a system consisting of a topological insulator (TI) and a III-V heterostructure using a numerical approach based on the scattering matrix formalism. Specifically, we investigate the…
Realizing axion insulator state with a uniform magnetization considerably facilitates experimental explorations of the intriguing topological magnetoelectric effect, a hallmark of three-dimensional (3D) topological insulators (TIs). Through…
We report the compositional dependence of the electronic band structure for a range of III-V alloys. Density functional theory with the PBE functional is insufficient to mimic the electronic gap energies at different symmetry points of the…
We have performed angle-resolved photoemission spectroscopy on (PbSe)5(Bi2Se3)3m, which forms a natural multilayer heterostructure consisting of a topological insulator (TI) and an ordinary insulator. For m = 2, we observed a gapped…