相关论文: Prediction of topological insulating behavior in H…

Using first-principles calculations within density functional theory, we explore the feasibility of converting ternary half-Heusler compounds into a new class of three-dimensional topological insulators (3DTI). We demonstrate that the…

We propose new topological insulators in hexagonal wurtzite-type binary compounds based on the first principles calculations. It is found that two compounds AgI and AuI are three-dimensional topological insulators with a naturally opened…

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…

Topological nontrivial nature are the latest phases to be discovered in condensed matter physics with insulating bulk band gaps and topologically protected metallic surface states; they are one of the current hot topics because of their…

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…

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…

Heusler compounds have always attracted a great deal of attention from researchers thanks to a wealth of interesting properties for technological applications. They are intermetallic ductile compounds, and some of them have been found to be…

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…

We systematically investigate the topological band structures of half-Heusler compounds using first-principles calculations. The modified Becke-Johnson exchange potential together with local density approximation for the correlation…

Half-Heusler compounds are known for their various compositions and multifunctional properties including topological phases. In this study, we investigate the topological classification of this class of materials based on the ordering of…

Recently the Quantum Spin Hall effect (QSH) was theoretically predicted and experimentally realized in a quantum wells based on binary semiconductor HgTe[1-3]. QSH state and topological insulators are the new states of quantum matter…

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…

A $t_{2g}^5$ system with a honeycomb lattice structure such as Na$_2$IrO$_3$ was firstly proposed as a topological insulator even though Na$_2$IrO$_3$ and its isostructural materials in nature have been turned out to be a Mott insulator…

Heusler compounds form a numerous class of intermetallics, which include two families of compositions ABC and AB2C, usually referred to as half- and full-Heusler compounds, respectively. Given their tunable electronic properties, made…

First-principles calculation has led to significant discoveries in materials science. Half heusler (HH) alloys, which are potential thermoelectric materials have demonstrated significant improvements in thermoelectric performance owing to…

First principles calculations were performed to study the structural, elastic, and bonding properties of hcp ZrxTi1-x binary alloy. The special quasi- random structure (SQS) method is employed to mimic the random hcp ZrxTi1-x alloy. It is…

Topological insulators are new quantum states with helical gapless edge or surface states inside the bulk band gap.These topological surface states are robust against the weak time-reversal invariant perturbations, such as lattice…

Using the full-potential local orbital minimum-basis method,the Ti2-based full-Heusler alloys are studied. The results show that these compounds exhibit a half-metallic behavior, however, in contrast to the conventional full-Heusler…

We have performed ab-initio band structure calculations on more than two thousand half-Heusler compounds in order to search for new candidates for topological insulators. Herein, LiAuS and NaAuS are found to be the strongest topological…

In this work, results of {\it ab-initio} band structure calculations for $A_2BC$ Heusler compounds that have $A$ and $B$ sites occupied by transition metals and $C$ by a main group element are presented. This class of materials includes…