Related papers: Anomalous orbital structure in two-dimensional tit…

We describe the existence of local distortion discovered in the synchrotron x-ray single-crystal structure analysis of layered ditelluride 1T-MTe2 (M = V, Nb, Ta). In 1T-TaTe2, the double zigzag chain structure of Ta is deformed at about…

The class of two-dimensional carbides and nitrides known as MXenes exhibit remarkable electronic properties. Tailoring these properties, however, requires an in-depth understanding of the band structure and Fermi-surface topology. Surface…

Understanding the crystal field splitting and orbital polarization in non-centrosymmetric systems such as ferroelectric materials is fundamentally important. In this study, taking BaTiO$_3$ (BTO) as a representative material we investigate…

Kagome materials are known for hosting emergent quantum phenomena driven by the interaction between different lattice, charge and spin orders. Here, we present a detailed angle resolved photoemission (ARPES), density functional theory (DFT)…

The simultaneous condensation of electronic and structural degrees of freedom gives rise to new states of matter, including superconductivity and charge-density-wave formation. When exciting such a condensed system, it is commonly assumed…

We report an optical spectroscopy study on the single crystal of Na$_2$Ti$_2$As$_2$O, a sister compound of superconductor BaTi$_2$Sb$_2$O. The study reveals unexpectedly two density wave phase transitions. The first transition at 320 K…

We use first-principles calculations to investigate the band structure evolution of W$X_2$/Mo$X_2$ ($X$ = S, Se) heterobilayers under a perpendicular electric field. We characterize the extent to which the type-II band alignment in these…

We report evidence that the experimentally found antiferromagnetic structure as well as the semiconducting ground state of BaMn$_2$As$_2$ are caused by optimally-localized Wannier states of special symmetry existing at the Fermi level of…

We investigate the chemical bonding characteristics of the transition metal dichalcogenides based on their static and dynamical atomic charges within Density Functional Theory. The dynamical charges of the trigonal transition metal…

Single-layer TaS$_2$ is epitaxially grown on Au(111) substrates. The resulting two-dimensional crystals adopt the 1H polymorph. The electronic structure is determined by angle-resolved photoemission spectroscopy and found to be in excellent…

First-principles calculations within the DFT are employed to investigate the relationship between the electronic structure and the unexpected features of the hexagonal cell parameters of YbAuIn and Yb$_{3}$AuGe$_{2}$In$_{3}$. Calculations…

We present the first review of the current state of the literature on electronic properties and phase transitions in TlX and TlMX2 (M = Ga, In; X = Se, S, Te) compounds. These chalcogenides belong to a family of the low-dimensional…

By means of first-principles density-functional theory (DFT) calculations, we perform a comparative analysis of the electronic and magnetic properties of transition metal-doped TiO$_2$. The electronic band gaps of Ti$_x$M$_{1-x}$O$_2$,…

Resonant X-ray diffraction (RXD) provides a unique capability to investigate electronically ordered states in matter. Importantly, circular dichroism in RXD can determine the absolute chirality formed by anisotropic multipole arrangement.…

Density functional theory with local density approximation for exchange and correlation functional is used to tune the electronic band structure of silicene monolayer. The cohesive energy of free standing monolayer is increasing…

Transition-metal dichalcogenides containing tellurium anions show remarkable charge-lattice modulated structures and prominent interlayer character. Using cryogenic scanning transmission electron microscopy (STEM), we map the atomic-scale…

We investigate the electronic structure of tungsten ditelluride (WTe$_2$) flakes with different thicknesses in magneto-transport studies. The temperature-dependent resistance and magnetoresistance (MR) measurements both confirm the breaking…

Atomically thin group-VIB transition metal dichalcogenides (TMDs) have recently emerged as a new class of two-dimensional (2D) semiconductors with extraordinary properties including the direct band gap in the visible frequency range, the…

GICs doped with elements containing d and f orbitals have been studied rarely. We control the distribution and density of intercalated actinide metals (Th, U and Pu), and consider the effect of changing the distance of two adjacent carbon…

We investigate the electronic structure of Cs$_2$CuCl$_4$, a material discussed in the framework of a frustrated quantum antiferromagnet, by means of resonant inelastic x-ray scattering (RIXS) and Density Functional Theory (DFT). From the…