相关论文: Half-Heusler Topological Insulators: A First-Princ…

Electronic correlations are crucial to the low energy physics of metallic systems with localized $d$ and $f$ states; however, their effect on band insulators and semiconductors is typically negligible. Here, we measure the electronic…

Recent discoveries have spurred the theoretical prediction and experimental realization of novel materials that have topological properties arising from band inversion. Such topological insulators are insulating in the bulk but have…

A remarkable consequence of the Hohenberg-Kohn theorem of density functional theory is the existence of an injective map between the electronic density and any observable of the many electron problem in an external potential. In this work,…

In this study, theoretical investigation on structural, electronic, magnetic, elastic and thermoelectric properties of the full Heusler Co$_2$YPb (Y = Tc, Ti, Zr and Hf) alloys have been performed within density functional theory (DFT). The…

Recently, higher-order topological insulators have been attracting extensive interest. Unlike the conventional topological insulators that demand bulk gap closings at transition points, the higher-order band topology can be changed without…

Ternary half-Heusler compounds with widely tunable electronic structures, present a new platform to discover topological insulators. Due to time-consuming computations and synthesis procedures, the identification of new topological…

The local density approximation (LDA) constructed through quantum Monte Carlo calculations of the homogeneous electron gas (HEG) is the most common approximation to the exchange-correlation functional in density functional theory. We…

Density functional calculations within the weighted density approximation (WDA) are presented for YH$_3$ and LaH$_3$. We investigate some commonly used pair-distribution functions G. These calculations show that within a consistent density…

Three dimensional topological insulators are bulk insulators with $\mathbf{Z}_2$ topological electronic order that gives rise to conducting light-like surface states. These surface electrons are exceptionally resistant to localization by…

The unique properties of spin-polarized surface or edge states in topological insulators (TIs) make these quantum coherent systems interesting from the point of view of both fundamental physics and their implementation in low power…

Half-Heuslers, an emerging thermoelectric material group, has complex bandstructures with multiple bands that can be aligned through band engineering approaches, giving us an opportunity to improve their power factor. In this work, going…

A widely used approximation to the exchange-correlation functional in density functional theory is the local density approximation (LDA), typically derived from the properties of the homogeneous electron gas (HEG). We previously introduced…

Traditional ionic/covalent compound insulators arise from a commensuration between electron count and system volume. On the other hand, conventional topological insulators, outside of quantum hall effect systems, do not typically display…

Signatures of nodal line/point superconductivity have been observed in half-Heusler compounds, such as LnPtBi (Ln = Y, Lu). Topologically non-trivial band structures, as well as topological surface states, has also been confirmed by…

The electronic structures of TixZrx/2CoPbxTex, TixZrx/2Hfx/2CoPbxTex (x = 0.5), and the parent compound TiCoSb were investigated using the full potential linearized augmented plane wave method. The thermoelectric transport properties of…

Theoretically, NaAuS is predicted as topological insulator, while no detail electronic structure study has been done for this compound. Here, we report the structural and electronic properties of NaAuS by using LDA, PBEsol, PBE and revPBE…

An electron moving in a magnetically ordered background feels an effective magnetic field that can be both stronger and more rapidly varying than typical externally applied fields. One consequence is that insulating magnetic materials in…

In this investigation, we have used the density functional theory (DFT) to investigate several aspects of the half-Heusler compound HoPdBi. The following properties have been studied: spin polarized electronic properties, magnetic moment,…

Bundle gerbes are simple examples of higher geometric structures that show their utility in dealing with topological subtleties of physical theories. I review a recent construction of torsion topological invariants for condensed matter…

We apply both analytical and ab-initio methods to explore heterostructures composed of a threedimensional topological insulator (3D TI) and an ultrathin normal insulator (NI) overlayer as a proof ground for the principles of the topological…