Related papers: Prediction of stable insulating intermetallic comp…
Interfaces between exfoliated topological insulator Bi2Se3 and several transition metals deposited by sputtering were studied by XPS, SIMS, UPS and contact I-V measurements. Chemically clean interfaces can be achieved when coating Bi2Se3…
Ternary semiconducting or metallic half-Heusler compounds with an atomic composition 1:1:1 are widely studied for their flexible electronic properties and functionalities. Recently, a new material property of half-Heusler compounds was…
Recent attempts at topological materials have revealed a large class of materials that show gapless surface states protected by time-reversal symmetry and crystal symmetries. Among them, topological insulating states protected by crystal…
For quantum electronics, the possibility to finely tune the properties of magnetic topological insulators (TIs) is a key issue. We studied solid solutions between two isostructural Z$_2$ TIs, magnetic MnBi$_2$Te$_4$ and nonmagnetic…
Intrinsic polar metals are rare, especially in oxides, because free electrons screen electric fields in a metal and eliminate the internal dipoles that are needed to break inversion symmetry. Here we use first-principles high-throughput…
Combinations of non-trivial band topology and long-range magnetic order hold promise for realizations of novel spintronic phenomena, such as the quantum anomalous Hall effect and the topological magnetoelectric effect. Following theoretical…
In this work, we have investigated the electronic structure and thermoelectric properties of quaternary heusler alloy, FeRuTiSi, using first principle DFT tools implemented in WIEN2k and BoltzTraP code. Electronic structure calculations…
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…
An underestimation of the fundamental band gap values by the density functional theory within the local density approximation and associated approaches is a well-known challenge of ab-initio electronic structure computations. Motivated by…
Despite the discovery of multiple intrinsic magnetic topological insulators in recent years the observation of Chern insulators is still restricted to very low temperatures due to the negligible charge gaps. Here, we uncover the potential…
Actinide-bearing intermetallics display unusual electronic, magnetic, and physical properties which arise from the complex behavior of their 5$f$ electron orbitals. Temperature ($T$) effects on actinide intermetallics are well studied, but…
Within the framework of density functional theory, the electronic structure and magnetic properties have been studied for the Ti\raisebox{-.2ex}{\scriptsize 2}FeSn full-Heusler compound. The ferromagnetic state is found to be energetically…
The ferromagnetic semiconductor Ba2NiOsO6 (Tmag ~100 K) was synthesized at 6 GPa and 1500 {\deg}C. It crystallizes into a double perovskite structure [Fm-3m; a = 8.0428(1) {\AA}], where the Ni2+ and Os6+ ions are perfectly ordered at the…
We predict a new family of robust two-dimensional (2D) topological insulators in van der Waals heterostructures comprising graphene and chalcogenides BiTeX (X=Cl, Br and I). The layered structures of both constituent materials produce a…
We study electronic structures at an interface between a topological insulator and a ferromagnetic insulator by using three-dimensional two-band model. In usual ferromagnetic insulators, the exchange potential is much larger than the bulk…
Metal-to-insulator transitions (MIT) can be driven by a number of different mechanisms, each resulting in a different type of insulator -- Change in chemical potential can induce a transition from a metal to a band insulator; strong…
In this paper, by first principle calculations, we investigate systematically the band topology of a new half-Heusler family with composition of I(A)-III(A)-IV(A). The results clearly show that many of the I-III-IV half-Heusler compounds…
Magnetoelectric coupling in insulating multiferroic materials is invaluable for both fundamental research and multifunctional device applications. However, material realization remains a significant challenge. We employ first-principles…
Transition metal (TM) oxides play an increasingly important role in technology today including applications such as catalysis, solar energy harvesting, and energy storage. In many of these applications, the details of their electronic…
The intrinsic magnetic topological insulators MnBi$_2$X$_4$ (X = Se, Te) are promising candidates in realizing various novel topological states related to symmetry breaking by magnetic order. Although much progress had been made in…