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We present a model which can explain semiquantitatively a number of the unusual properties of \mbox{Yb$_4$As$_3$}. The structural phase transition at $T_{\text{c}}\simeq300\,\mbox{K}$ is described by a band Jahn-Teller effect of correlated…
The influence of hydrostatic pressure and ab-plane strain on the magnetic structure of FeTe is investigated from first principles. The results of calculations reveal a phase transition from antiferromagnetic double-stripe ordering at…
Combining strong electron correlations [1-4] and nontrivial electronic topology [5] holds great promise for discovery. So far, this regime has been rarely accessed and systematic studies are much needed to advance the field. Here we…
A new apparatus and method is proposed for the investigation of material behavior under high-strain-rate tensile loads. We refer this apparatus as a Split Flying Bar. The method is based on using the inertia of a working mass attached to a…
Three-dimensional topological semimetals hosting Dirac or Weyl fermions are a new kind of materials class in which conduction and valence bands cross each other. Such materials harbor a nontrivial Berry phase, which is an additional…
The spatial texture of internal degree of freedom of electrons has profound effects on the properties of materials. Such texture in real space can manifest as an emergent magnetic field (or Berry curvature), which is expected to induce…
Recent high-pressure x-ray diffraction studies of alkali metals revealed unusual complex structures that follow the body-centered and face-centered cubic structures on compression. The structural sequence of potassium under compression to 1…
We theoretically show that IV-VI semiconducting compounds with low-temperature rhombohedral crystal structure represent a new potential platform for topological semimetals. By means of minimal $\mathbf{k}\cdot\mathbf{p}$ models we find that…
Experimental studies on moir\'e materials have predominantly focused on twisted hexagonal lattice with low-energy states near the $\Gamma$- or K-points, where the electronic dispersion is typically isotropic. In contrast, we introduce a…
Various ternary chalcogenide systems and their properties are one of the hot topics for researchers nowadays. In this article, one of the ternary chalcogenide compounds, CdTl2Te4 is studied including its electronic structures and optical…
Charge density waves are ubiquitous phenomena in metallic transition metal dichalcogenides. In NbSe$_2$, a triangular $3\times3$ structural modulation is coupled to a charge modulation. Recent experiments reported evidence for a…
A topological superconductor, characterized by either a chiral order parameter or a chiral topological surface state in proximity to bulk superconductivity, is foundational to topological quantum computing. As in other topological phases of…
Rare-earth monopnictides are predicted to be nontrivial semimetal candidates and show pressure-induced superconductivity. Here, we grow LuBi single crystal and study the magnetization, transport behaviors and electronic band structures to…
Stacking variations in quasi-2D materials can have an important influence on material properties, such as changing the topology of the band structure. Unfortunately, the weakness of van der Waals interactions makes it difficult to compute…
In this paper we explore the different mechanisms that affect the thermopower of a band insulating perovskite (in this case, SrTiO$_3$) when subject to strain (both compressive or tensile). We analyze the high temperature, entropy dominated…
The layered ternary compound TaIrTe4 is an important candidate to host the recently predicted type-II Weyl Fermions. However, a direct and definitive proof of the absence of inversion symmetry in this material, a prerequisite for the…
Multifold fermion systems feature free fermionic excitations, which have no counterparts in high-energy physics, and exhibit several unconventional properties. Using first-principles calculations, we predict that strain engineering can be…
We investigate how the signatures of the topological properties of the bandstructures for nodal-point semimetals are embedded in the response coefficients, arising in two distinct experimental set-ups, by taking the Rarita-Schwinger-Weyl…
In the study of strongly-correlated, many-electron systems, the Hubbard Kanamori (HK) model has emerged as one of the prototypes for transition metal oxide physics. The model is multi-band in nature and contains Hund's coupling terms, which…
The interaction between light and non-trivial energy band topology allows for the precise manipulation of topological quantum states, which has attracted intensive interest in condensed matter physics. In this work, using first-principles…