Related papers: Anisotropic sub-band splitting mechanisms in strai…
The mechanical and electronic properties of transition metal dichalcogenide (TMD) monolayers corresponding to transition groups IV, VI, and X are explored under mechanical bending from first principles calculations using the strongly…
Multi-Weyl semimetals are new types of Weyl semimetals which have anisotropic non-linear energy dispersion and a topological charge larger than one, thus exhibiting a unique quantum response. Using a unified lattice model, we calculate the…
Exhaustive study of topological semimetal phases of matter in equilibriated electonic systems and myriad extensions has built upon the foundations laid by earlier introduction and study of the Weyl semimetal, with broad applications in…
FeSe has been one of the most intensively studied iron-based superconductors over the past two decades, exhibiting a wide range of phenomena such as unconventional superconductivity, nematic order, magnetism, orbital-selective correlations,…
Magnetic topological semimetals (TSMs) are topological quantum materials with broken time-reversal symmetry (TRS) and isolated nodal points or lines near the Fermi level. Their topological properties would typically reveal from the…
Tellurium is a gyrotropic, p-type Weyl semiconductor with remarkable electronic, optical, and transport properties. It has been argued that some of these properties might stem from Weyl nodes at crossing points in the band structure, and…
Monolayer transition metal dichalcogenides $MX_2$ ($M$ = Mo,W and $X$ = Te, Se, S) in 1T' structure were predicted to be quantum spin Hall insulators based on first-principles calculations, which were quickly confirmed by multiple…
We propose a realization of the Weyl semimetal phase that is invariant under time reversal and occurs due to broken inversion symmetry. We consider both a simple superlattice model and a more realistic tight-binding model describing an…
The properties of electrons in magnetically ordered crystals are of interest both from the viewpoint of realizing novel topological phases, such as magnetic Weyl semimetals, and from the applications perspective of creating energy-efficient…
Interest in the application of thermoelectric devices for renewable energy has risen over the past decade. In this paper, we calculate the transport properties of various configurations of the transition metal dichalcogenide (TMD) MSe$_2$…
Molecular dynamics simulations are performed to investigate the misfit strain-induced buckling of the transition-metal dichalcogenide (TMD) lateral heterostructures, denoted by the seamless epitaxial growth of different TMDs along the…
Using {\it ab initio} density functional theory, we study the lattice phase transition of quasi-one-dimensional (TaSe$_4$)$_2$I. In the undistorted state, the strongly anisotropic semimetal band structure presents two non-equivalent Weyl…
Twisted homobilayer transition metal dichalcogenide (TMD) offers a versatile platform for exploring band topology, interaction-driven phases, and magnetic orders. We study the interaction-driven phases in twisted TMD homobilayers and their…
(TaSe4)2I, a quasi-one-dimensional (1D) crystal, shows a characteristic temperature-driven metal-insulator phase transition. Above the charge density wave (CDW) temperature Tc, (TaSe4)2I has been predicted to harbor a Weyl semimetal phase.…
The electronic structure of the molecular compound (TTM-TTP)I_3, which exhibits a peculiar intra-molecular charge ordering, has been studied using multi-configuration ab initio calculations. First we derive an effective Hubbard-type model…
Tungsten ditelluride WTe$_2$ is a type-II Weyl semimetal with electronic properties highly sensitive to external pressure, as demonstrated by the superconductivity emerging under pressure. Here, we study the optical conductivity of the…
The sensitive dependence of electronic and thermoelectric properties of MoS$_2$ on the applied strain opens up a variety of applications in the emerging area of straintronics. Using first principles based density functional theory…
The ability to control the properties of twisted bilayer transition metal dichalcogenides in situ makes them an ideal platform for investigating the interplay of strong correlations and geometric frustration. Of particular interest are the…
Topological states of quantum matter have attracted great attention in condensed matter physics and materials science. The study of time-reversal-invariant (TRI) topological states in quantum materials has made tremendous progress in both…
Strain engineering is a very effective method to tune electronic, optical, topological and thermoelectric properties of materials. In this work, we systematically study biaxial strain dependence of electronic structures and thermoelectric…