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Recent experiments on triangular lattice organic Mott insulators have found evidence for a 2D spin liquid in proximity to the metal-insulator transition. A Gutzwiller wavefunction study of the triangular lattice Heisenberg model with…
We present a minimalistic equilateral triangular lattice model, from which we derive electron and exciton band structures for semiconducting transition-metal dichalcogenides. With explicit consideration of the exchange interaction, this…
We have performed accurate ab initio total energy calculations using the full-potential linearized augmented plane wave (FP-LAPW) method with the generalized gradient approximation (GGA) for the exchange-correlation potential to…
Two-dimensional (2D) structures of boron atoms so called borophene, have recently attracted remarkable attention. In a latest exciting experimental study, a hydrogenated borophene structure was realized. Motivated by this success, we…
Hydrogen fuel is an ideal energy source to replace the traditional fossil fuels because of its high energy density and renewability. Electrochemical water splitting is also regarded as a sustainable, cleaning and eco-friendly method for…
Transition metal dichalcogenide (TMDC) moir\'e superlattices, owing to the moir\'e flatbands and strong correlation, can host periodic electron crystals and fascinating correlated physics. The TMDC heterojunctions in the type-II alignment…
Lateral superlattices have attracted major interest as this may allow one to modify spectra of two dimensional electron systems and, ultimately, create materials with tailored electronic properties. Previously, it proved difficult to…
Moire superlattices of transition metal dichalcogenide (TMD) bilayers have been shown to host correlated electronic states, which arises from the interplay of emergent moire potential and long-range Coulomb interactions. Here we…
Consequences of different discretizations of the two-dimensional Dirac operator on low energy properties (e.g., the number of nodes) and their relations to gauge properties are discussed. Breaking of the gauge invariance was suggested in a…
Correlated Dirac semimetal phases emerge in lightly doped (Tb- or La-doped) Mott insulator Sr$_2$IrO$_4$, where a d-wave symmetry-breaking order underlying a pseudogap plays a crucial role in determining the nature of Dirac degeneracy,…
We systematically investigated electronic evolutions of non-symmorphic borophene with chemical environments that were realized by the ion exchange method. Electronic structures can be characterized by the topological $Z_2$ invariant.…
The search for highly efficient and low-cost catalysts based on earth abundant elements is one of the main driving forces in organic and inorganic chemistry. Current strategies for the heterogeneous catalyst design focus on increasing the…
We consider possible high temperature superconductivity (high-T$_c$) in transition metal compounds with a cubic zinc-blende lattice structure. When the electron filling configuration in the d-shell is close to d$^7$, all three t$_{2g}$…
Twin-wire laser directed energy deposition (TW-LDED) provides a promising route for alloying and fabrication of compositionally graded structures. However, inherent multiparameter coupling in twin-wire systems critically exacerbates both…
Low-dimensional transition metal dichalcogenides (TMDC) exhibit great photocatalytic performance and tunability. In this work, using first-principles simulations based on density functional theory (DFT), we demonstrate that external…
Transition metal dichalcogenides (TMD) are currently among the most interesting two-dimensional (2D) materials due to their outstanding properties. MoTe2 involves attractive polymorphic TMD crystals which can exist in three different 2D…
The recent synthesis of Goldene, a 2D sheet of gold exfoliated from $Ti_3AuC_2$, offers high specific surface area (~260 $m^2g^{-1}$), roughly twice that of fine nanodots (~100 $m^2g^{-1}$), and unique electronic properties due to its dense…
The kagome lattice is a two-dimensional network of corner-sharing triangles known as a platform for exotic quantum magnetic states. Theoretical work has predicted that the kagome lattice may also host Dirac electronic states that could lead…
Very recently, in spite of various efforts in searching for two dimensional topological Dirac semimetals (2D TDSMs) in phosphorene, there remains a lack of experimentally efficient way to activate such phase transition and the underlying…
Two-dimensional (2D) carbon nitride materials play an important role in energy-harvesting, energy-storage and environmental applications. Recently, a new carbon nitride, 2D polyaniline (C3N) was proposed [PNAS 113 (2016) 7414-7419]. Based…