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Monolayer transition metal dichalcogenides (TMDs) have the potential to unlock novel photonic and chemical technologies if their optoelectronic properties can be understood and controlled. Yet, recent work has offered contradictory…
Many transition-metal oxides show very large ("colossal") magnitudes of the dielectric constant and thus have immense potential for applications in modern microelectronics and for the development of new capacitance-based energy-storage…
A new frontier in condensed matter physics is to stack atomically thin layered-materials with different properties and create intriguing phenomena which do not exist in any of the constituent layers. Transition metal dichalcogenide…
Chiral materials have attracted significant research interests as they exhibit intriguing physical properties, such as chiral optical response, spin-momentum locking and chiral induced spin selectivity. Recently, layered transition metal…
Transition metal dichalcogenides (TMDs) are a branch of two-dimensional materials which in addition to having an easy-to-exfoliate layered structure, also host semiconducting, metallic, superconducting, and topological properties in various…
Electronic structure and lattice dynamics calculations on thallium halides show that the Born effective charges in these compounds are more than twice larger than the nominal ionic charges. This is a result of cross-band-gap hybridization…
An anomalous distortion is often observed in the transfer characteristics of graphene field-effect transistors. We fabricate graphene transistors with ferromagnetic metal electrodes, which reproducibly display distorted transfer…
We predict robust Ising ferromagnetism driven by Coulomb interaction in the metallic phase of twisted transition metal dichalcogenides homobilayers for a range of small twist angles. Due to the presence of spin-valley locking and Chern…
Charge density wave, or CDW, is usually associated with Fermi surfaces nesting. We here report a new CDW mechanism discovered in a 2H-structured transition metal dichalcogenide, where the two essential ingredients of CDW are realized in…
The layered $3d$ transition metal dichalcogenide (TMD) CoTe$_2$ is a topological Dirac Type-II metal. However, the Co $3d$-bands in CoTe$_2$ do not exhibit the expected correlation-induced band narrowing seen in CoO. We address this…
Persistent electrical polarized states are fundamentally important to the electric industry as they can be used in the non-volatile memory, the artificial neuromorphic network, and negative capacitors, making ultralow energy consumption…
We present a comprehensive first-principles investigation of defects in 4$H_b$-TaS$_2$. In this layered transition metal dichalcogenide, charge transfer between alternating Mott-insulating 1T and metallic 1H layers gives rise to exotic…
We present a comprehensive study of the electronic structures of 192 configurations of 39 stable, layered, transition-metal dichalcogenides using density-functional theory. We show detailed investigations of their monolayer, bilayer, and…
We present a microscopic theory of neutral excitons and charged excitons (trions) in monolayers of transition metal dichalcogenides, including molybdenum disulfide. Our theory is based on an effective mass model of excitons and trions,…
In this work, we report an ab initio investigation based on density functional theory of the structural, energetic and electronic properties of 2D layered chalcogenides compounds based in the combination of the transition-metals (Ti, Zr,…
The anomalous Hall effect (AHE) is highly sensitive to disorder in the metallic phase. Here we show that statistical correlations between the charge and spin disorder sectors strongly affect both the longitudinal conductivity and the…
Ferroelectricity is commonly understood in terms of dynamical charges, which represent the dipole moments generated by atomic displacements or the forces induced by electric fields. In ferroelectrics with a high degree of symmetry, the…
Two-dimensional (2D) materials have become a fertile playground for the exploration and manipulation of novel collective electronic states. Recent experiments have unveiled a variety of robust 2D orders in highly-crystalline materials…
Charged domain walls and boundaries in ferroelectric materials display distinct phenomena, such as an increased conductivity due to the accumulation of bound charges. Here, we report the electron microscopy observations of atomic-scale…
Generally, lattice distortions play a key role in determining the ground states of materials. Although it is well known that trigonal distortions are generic to most two-dimensional transition metal dichalcogenides, the impact of this…