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The precise nature of chemical-bonding interactions in amorphous, and crystalline, chalcogenides is still unclear due to the complexity arising from the delocalization of bonding, and non-bonding, electrons. Although an increasing degree of…
Interactions mediated by electron-phonon coupling are responsible for important cooperative phenomena in metals such as superconductivity and charge-density waves. The same interaction mechanisms produce strong collision rates in the normal…
Even something as conceptually simple as adsorption of electronegative adatoms on metal surfaces, where repulsive lateral interactions are expected for obvious reasons, can lead to unanticipated behavior. In this context, we explain the…
Two-dimensional transition metal dichalcogenides (TMDs) exhibit an extensive variety of novel electronic properties, such as charge density wave quantum spin Hall phenomena, superconductivity, and Dirac and Weyl semi-metallic properties.…
The concept of $\pi$ backbonding is widely used to explain the complex stabilities and CO stretch frequency red shifts of transition metal carbonyls. We theoretically investigate a non-transition metal 18-electron carbonyl complex…
We compute the valley/magnetic phase diagram of mono layers of transition metal dichalcogenides in the hole doped region where spin-orbit effects are particularly relevant. Taking into account the moderate to high local electron-electron…
Recent measurements revealed an anomalous Coulomb drag in graphene, hinting at new physics at charge neutrality. The anomalous drag is explained by a new mechanism based on energy transport, which involves interlayer energy transfer,…
Twisted double bilayer graphene is a compensated semi-metal near the charge neutrality point with the presence of small electron and hole pockets in its band structure. We show that strong Coulomb attraction between the electrons and holes…
Properties of two-dimensional transition metal dichalcogenides are highly sensitive to the presence of defects in the crystal structure. A detailed understanding of defect structure may lead to control of material properties through defect…
The thermal conductivities of MoS2 and WS2 have been reported by some experimental and theoretical studies, however, the results are different from each other. Here, thermal transport properties of twelve types of single layer transition…
Competition between collective states like charge density wave and superconductivity is played out in some of the transition metal dichalcogenides unencumbered by the spin degrees of freedom. Although 2H-NbSe$_2$ has received much less…
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…
Monitoring structural changes in ferroelectric thin films during electric field-induced polarization switching is important for a full microscopic understanding of the coupled motion of charges, atoms and domain walls. We combine standard…
Most metallic transition metal dichalcogenides undergo charge density wave (CDW) instabilities with similar or identical ordering vectors in bulk and in single layer, albeit with different critical temperatures. Metallic 1T-TiTe$_2$ is a…
We study the effects of metallic doping on the electronic properties of graphene using density functional theory in the local density approximation in the presence of a local charging energy (LDA+U). The electronic properties are sensitive…
Heterostructures of two-dimensional transition metal dichalcogenides (TMDs) are emerging as a promising platform for investigating exotic correlated states of matter. Here, we propose to engineer Bose-Fermi mixtures in these systems by…
We study in-plane lateral heterostructures of commensurate transition-metal dichalcogenides, such as MoS$_{2}$-WS$_{2}$ and MoSe$_{2}$-WSe$_{2}$, and find interfacial and edge states that are highly localized to these regions of the…
Interest in layered two dimensional materials, particularly stacked heterostructures of transition metal dichalcogenides, has led to the need for a better understanding of the structural and electronic changes induced by stacking. Here, we…
This is the first study of the effect of pressure on transition metal dichalcogenides intercalated by atoms that order magnetically. Co$_{1/3}$NbS$_2$ is a layered system where the intercalated Co atoms order antiferromagnetically at T$_N$…
Analysis of the band structure of TiS$_3$ single-layers suggests the possibility of changing their physical behaviour by injecting electron carriers. The anisotropy of the valence and conduction bands is explained in terms of their complex…