Related papers: Anomalous orbital structure in two-dimensional tit…
The interplay between symmetry and topology in magnetic materials makes it possible to engineer exotic phases and technologically useful properties. A key requirement for these pursuits is achieving control over local crystallographic and…
By combining DFT-based computational analysis and symmetry constraints in terms of group-subgroup relations, we analysed the formation of the native crystalline structure of loellingite FeAs$_2$. We showed that the ground state of the…
This study systematically investigates the electronic structure and bonding properties of two-dimensional bilayer transition metal chalcogenides MX2 (M = Mo, W; X = S, Se, Te) using density functional theory calculations. By analyzing band…
The extreme electro-optical contrast between crystalline and amorphous states in phase change materials is routinely exploited in optical data storage and future applications include universal memories, flexible displays, reconfigurable…
Strong structural asymmetry is actively explored in two-dimensional (2D) materials, because it can give rise to many interesting physical properties. Motivated by the recent synthesis of monolayer $\mathrm{Si_2Te_2}$, we explore a family of…
The crystal and magnetic structure of LaTiO3 ~ has been studied by x-ray and neutron diffraction techniques using nearly stoichiometric samples. We find a strong structural anomaly near the antiferromagnetic ordering, T$_N$=146 K. In…
We report a comprehensive study on the surface structural and electronic properties of TaTe2 at room temperature. The surface structure was investigated using both low energy electron diffraction intensity versus voltage and density…
Unknown changes in the crystalline order of regular TiO$_2$ result in the formation of black titania, which has garnered significant interest as a photocatalytic material due to the accompanying electronic changes. Herein, we determine the…
Electronic structure and chemical bonding in TiX2 (X=S, Se, Te), TMxTiSe2 (TM=Cr, Mn, Cu) and CrxTi1-xSe2 were studied by x-ray resonance photoemission and absorption spectroscopy. These methods are detected to be strong sensitive to…
The kagome lattice, with its inherent frustration, hosts a plethora of exotic phenomena, including the emergence of $3\mathbf{q}$ charge density wave order. The high rotational symmetry, required to realize such an unconventional charge…
Deterministic control of the layering configuration of two-dimensional quantum materials plays a central role in studying their emergent electronic properties. Here we demonstrate in-situ control over competing stacking configurations in…
Transition-metal halides V$X_3$ ($X$ = Br and I) have emerged as promising candidates for two dimensional spintronic and quantum applications due to their layer-dependent magnetism and tunable electronic states. However, experimental…
Recently discovered heavy fermion CeRh$_{2}$As$_{2}$ compound crystallizes in the nonsymmorphic $P4/nmm$ symmetry, which enables the occurrence of topological protection. Experimental results show that this material exhibits unusual…
The connectivity and inherent frustration of the kagome lattice can produce interesting electronic structures and behaviors in compounds containing this structural motif. Here we report the properties of Pt3X2 (X = In and Tl) that adopt a…
Quasicrystals possess long-range order but lack the translational symmetry of crystalline solids. In solid state physics, periodicity is one of the fundamental properties that prescribes the electronic band structure in crystals. In the…
An important step in understanding the exotic electronic, vibrational, and optical properties of the moir\'{e} lattices is the inclusion of the effects of structural relaxation of the un-relaxed moir\'{e} lattices. Here, we propose novel…
The electronic origin of the structural transition in 1T-VSe$_2$ is re-evaluated through an extensive angle-resolved photoemission spectroscopy experiment. The components of the band structure, missing in previous reports, are revealed.…
We present a tight-binding calculation of the influence of distorsion on the bulk electronic structure of the chalcopyrite CuInSe2. We calculate the ideal case and then the effect of the inclusion of the distortions. We analyze our results…
We present first principles density functional calculations and downfolding studies of the electronic and magnetic properties of the layered quantum spin system TiOCl. We discuss explicitely the nature of the exchange pathes and attempt to…
Titanium dioxide materials have been studied intensively and extensively due to photocatalytic applications. A long-standing open question is the energy band alignment of rutile and anatase TiO2 phases, which can affect the photocatalytic…