Related papers: Electronic properties and phase transitions in low…
Recent chemical exfoliation of layered MAX phase compounds to novel two-dimensional transition metal carbides and nitrides, so called MXenes, has brought new opportunity to materials science and technology. This review highlights the…
In this paper I discuss the electronic structure and properties of a specific, rather unconventional class of transition metal (TM) compounds, e.g. TM oxides, which formally have unusually high values of the oxidation state, or valence, of…
RTX (R=rare earths, T= 3d/4d/5d, transition metals such as Sc, Ti, Mn, Fe, Co, Ni, Cu, Ru, Rh, Pd, Ag, Os, Ir, Pt, Au, and X=p-block elements such as Al, Ga, In, Si, Ge, Sn, As, Sb, Bi) series is a huge family of intermetallics compounds.…
Mono- and few-layer transition-metal dichalcogenides (TMDCs) provide opportunities for ideal two-dimensional semiconductors for electronic and optoelectronic devices. For electronic devices on TMDCs, it is essential to incorporate n- and/or…
We use density functional theory to calculate the electronic band structures, cohesive energies, phonon dispersions, and optical absorption spectra of two-dimensional In$_2$X$_2$ crystals, where X is S, Se, or Te. We identify two…
The isolation of graphene and transition metal dichalcongenides has opened a veritable world to a great number of layered materials which can be exfoliated, manipulated, and stacked or combined at will. With continued explorations expanding…
Ternary chalcogenides have been of recent investigation for applications in photovoltaic and thermoelectric devices. We study the structural, electronic, optical, and thermoelectric properties of nine ternary chalcogenides, NaAX$_{2}$,…
Composition, atomic structure, and electronic properties of TM$_x$Mg$_y$O$_z$ clusters (TM = Cr, Ni, Fe, Co, $x+y \leq 3$) at realistic temperature $T$ and partial oxygen pressure $p_{\textrm{O}_2}$ conditions are explored using the {\em ab…
We present a comprehensive first-principles study of the structural and elastic properties of 2H-MX$_2$ transition metal dichalcogenides (TMDs) (M = W, Mo, Ta, Nb; X = S, Se). Using density functional theory with various van der Waals…
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…
The issue concerning the nature and the role of microstructural inhomogeneities in iron chalcogenide superconducting crystals of FeTe0.65Se0.35 and their correlation with transport properties of this system was addressed. Presented data…
In the last few years, interest in monomolecular layers of transition metal dichalcogenides (TMDs) has been driven by their unusual electronic and optical properties, which are very attractive for designing functional elements of new…
Transition metal dichalcogenides have received much attention in the past decade not only due to the new fundamental physics, but also due to the emergent applications in these materials. Currently chalcogenide deficiencies in TMDs are…
Crystal structures and microstructural features, such as structural phase transitions, defect structures, chemical and structural inhomogeneities, are known to have profound effects on the physical properties of superconducting materials.…
Two-dimensional (2D) transition metal dichalcogenides (TMDCs) have been the subject of sustained research interest due to their extraordinary electronic and optical properties. They also exhibit a wide range of structural phases because of…
The structural and electronic properties of hypothetical Ru$_x$Fe$_{1-x}$Se and Ru$_x$Fe$_{1-x}$Te systems have been investigated from first principles within the density functional theory (DFT). Reasonable values of lattice parameters and…
The study of topological quantum materials for enhanced thermoelectric energy conversion has received significant attention recently. Topological materials (including topological insulators and Dirac/Weyl/nodal-line semi-metals) with unique…
MoTe$_2$ is an exfoliable transition metal dichalcogenide (TMD) which crystallizes in three symmetries, the semiconducting trigonal-prismatic $2H-$phase, the semimetallic $1T^{\prime}$ monoclinic phase, and the semimetallic orthorhombic…
The electronic and magnetic properties of transition metal oxyhalide compound Co2TeO3Cl2 is investigated using first principle calculations within the framework of density functional theory. In order to find underlying spin lattice of this…
Group-IV monochalcogenides have recently shown great potential for their thermoelectric, ferroelectric, and other intriguing properties. The electrical properties of group-IV monochalcogenides exhibit a strong dependence on the chalcogen…