Related papers: Orbital-selective Peierls phase in the metallic di…
The local structure of NaTiSi$_{2}$O$_{6}$ is examined across its Ti-dimerization orbital-assisted Peierls transition at 210 K. An atomic pair distribution function approach evidences local symmetry breaking preexisting far above the…
We analyze the two-orbital Hubbard model by means of the Composite Operator Method with the aim at studying the phenomenon of orbital selective Mott transition (OSMT). The model contains an interorbital interaction $U'$, in addition to the…
The physics of moir'e superlattices and the resulting formation of mini-bands in van der Waals materials have opened up an exciting new field in condensed matter physics. These systems exhibit a rich phase diagram of novel physical…
The role of orbital ordering on metal-insulator transition of transition-metal oxides is investigated by the cluster self-consistent field approach in the strong correlation regime. A clear dependence of the insulating gap on the orbital…
Spin-orbit coupling (SOC) lifts molecular orbital degeneracy, enabling bi-level electronic platforms suitable for next-generation digital devices. However, common light-atom molecular feedstocks exhibit weak SOC due to the absence of heavy…
We address the ballistic transmission of charge carriers across ordered line defects in monolayer transition metal dichalcogenides. Our study reveals the presence of a transport gap driven by spin-orbit interactions, spin and valley…
Orbital-selective many-body effects, in which electrons occupying different orbitals experience distinct interaction strengths, play a crucial role in correlated multiorbital materials. However, these effects usually manifest in a complex…
In this Letter we report the first LDA+DMFT (method combining Local Density Approximation with Dynamical Mean-Field Theory) results of magnetic and spectral properties calculation for paramagnetic phases of FeO at ambient and high pressures…
Iron-based superconductors display a variety of magnetic phases originating in the competition between electronic, orbital, and spin degrees of freedom. Previous theoretical investigations of the multi-orbital Hubbard model in one dimension…
The 1T_prime phase of transition metal dichalcogenides (TMDs) is a low symmetry charge density wave (CDW) phase, which can be regarded as a periodically distorted structure (Peierls distortion) of the high symmetry 1T phase. In this paper,…
In search of an improved strategy to form low resistance contacts to MoS2 and related semiconducting transition metal dichalcogenides, we use ab initio density functional electronic structure calculations in order to determine the…
To have a fully ab initio description of the Moir\'e pattern in a transition metal dichalcogenide heterobilayer, we have carried out density functional theory calculations, taking accounts of both atomic registry in and the lattice…
Monolayer molybdenum disulfide (MoS2) has a honeycomb crystal structure. We consider the triangular sublattice of molybdenum atoms and introduce a simple tight-binding Hamiltonian for studying the phase transition and topological…
With the rise of two-dimensional (2D) materials, unique properties that are completely distinct from bulk counterparts continue to emerge at low-dimensional scales, presenting numerous opportunities and challenges. It also provides a new…
We summarize some characteristic features of the frustrated magnetic interactions in spin-orbital models adequate for cubic transition metal oxides with orbital degeneracy. A generic tendency towards dimerization, found already in the…
The electronic states of isostructural single-component molecular conductors [M(tmdt)2] (M= Ni, Au, and Cu) are theoretically studied. By considering fragments of molecular orbitals as basis functions, we construct a multiorbital model…
Two-dimensional (2D) MoS$_2$ has been intensively investigated for its use in the fields of microelectronics, nanoelectronics, and optoelectronics. However, intrinsic 2D MoS$_2$ is usually used as the n-type semiconductor due to the…
Monolayer molybdenum disulphide (MoS$_2$) is a promising two-dimensional (2D) material for nanoelectronic and optoelectronic applications. The large-area growth of MoS$_2$ has been demonstrated using chemical vapor deposition (CVD) in a…
Semiconducting monolayer of 2D material are able to concatenate multiple interesting properties into a single component. Here, by combining opto-mechanical and electronic measurements, we demonstrate the presence of a partial 2H-1T phase…
We investigate the interplay between Coulomb driven orbital order and octahedral distortions in strongly correlated Mott insulators due to orbital dilution, i.e., doping by metal ions without an orbital degree of freedom. In particular, we…