Related papers: Disrupted orbital order and the pseudo-gap in laye…
New theoretical proposals and experimental findings on transition metal dichalcogenide 1T-TaS$_2$ have revived interests in its possible Mott insulating state. We perform a comprehensive scanning tunneling microscopy and spectroscopy…
Low-dimensional electron systems, as realized naturally in graphene or created artificially at the interfaces of heterostructures, exhibit a variety of fascinating quantum phenomena with great prospects for future applications. Once…
By means of first-principles density-functional theory (DFT) calculations, we perform a comparative analysis of the electronic and magnetic properties of transition metal-doped TiO$_2$. The electronic band gaps of Ti$_x$M$_{1-x}$O$_2$,…
Quantum mechanical methods based on the density functional theory (DFT) offer a realistic possibility of first-principles design of organic donor-acceptor systems and engineered band-gap materials. This promise is contingent upon the…
In contrast to the original Kohn-Sham (KS) formalism, we propose a density functional theory (DFT) with fractional orbital occupations for the study of ground states of many-electron systems, wherein strong static correlation is shown to be…
Conduction band-edge spin-orbit splitting (SOS) in monolayer transition metal dichalcogenides determines a competition between bright and dark excitons and sets conditions for spintronics applications of these semiconductors. Here, we…
Using density functional theory with added on-site interactions (DFT+U), we study the electronic structure of bulk, monolayer, and bilayer of the layered transition-metal dichalcogenide $1T-TaS_2$. We show that a two-dimensional…
The competition, coexistence and cooperation of various orders in low-dimensional materials like spin, charge, topological orders and charge-density-wave has been one of the most intriguing issues in condensed matter physics. In particular,…
The quasi-one-dimensional spin ladder compounds, BaFe$_2$S$_3$ and BaFe$_2$Se$_3$, are investigated by infrared spectroscopy and density functional theory (DFT) calculations. We observe strong anisotropic electronic properties and an…
In this study, we employ density functional theory (DFT) based first-principles calculations to investigate the spin-orbit effects in the electronic structure of a polar-nonpolar sandwich heterostructure namely…
The transition metal dichalcogenide 1T-TaS2 attract growing attention because of the formation of rich density-wave (DW) and superconducting transitions. However, the origin of the incommensurate DW state at the highest temperature (~ 550…
The vicinity of a Mott insulating phase has constantly been a fertile ground for finding exotic quantum states, most notably the high Tc cuprates and colossal magnetoresistance manganites. The layered transition metal dichalcogenide 1T-TaS2…
Predicting the compositional phase stability of strongly correlated electron materials is an outstanding challenge in condensed matter physics. In this work, we employ the DFT+U formalism to address the effects of local correlations due to…
We use density functional theory to explore the possibility of making the semiconducting transition-metal dichalcogenide MoS$_2$ ferromagnetic by introducing holes into the narrow Mo $d$ band that forms the top of the valence band. In the…
The DFT-1/2 method in density functional theory [L. G. Ferreira et al., Phys. Rev. B 78, 125116 (2008)] aims to provide accurate band gaps at the computational cost of semilocal calculations. The method has shown promise in a large number…
Twisted transition metal dichalcogenides are a new platform for realizing strongly correlated physics with high tunability. Recent transport experiments [A. Ghiotto et al. Nature 597, 345 (2021)] have reported the bandwidth-driven evolution…
Transitions between different charge density wave (CDW) states in quasi-two-dimensional materials may be accompanied also by changes in the inter-layer stacking of the CDW. Using MeV ultrafast electron diffraction, the out-of-plane stacking…
There has been a high demand in rectifying the band gap under-estimation problem in density functional theory (DFT), while keeping the computational load at the same level as local density approximation. DFT-1/2 and shell DFT-1/2 are useful…
Single-layer transition metal dichalcogenides (TMDCs) can adopt two distinct structures corresponding to different coordination of the metal atoms. TMDCs adopting the T-type structure exhibit a rich and diverse set of phenomena, including…
Strong electron-electron interaction can induce Mott insulating state, which is believed to host unusual correlated phenomena such as quantum spin liquid when quantum fluctuation dominates and unconventional superconductivity through…