Related papers: First-Principles Study of Correlation Effects in V…
We present a new kind self-consistent GW approximation (scGW) based on the all-electron, full-potential LMTO method. By iterating the eigenfunctions of the GW Hamiltonian, self-consistency in both the charge density and the quasiparticle…
Using the recently developed N-th order muffin-tin orbital-based downfolding technique in combination with the Dynamical Mean Field theory, we investigate the electronic properties of the much discussed Mott insulator TiOCl in the…
We propose a new class of ground states for doped Mott insulators in the electron second-quantization representation. They are obtained from a bosonic resonating valence bond (RVB) theory of the t-J model. At half filling, the ground state…
Motivated by the recently synthesized two-dimensional semiconducting MoSi$_2$N$_4$, we systematically investigate the quasiparticle band alignment and exciton in monolayer MA$_2$Z$_4$ (M = Mo, W, Ti; A= Si, Ge; Z = N, P, As) using ab initio…
We review vibrational and electronic properties of single and a few layer MoS$_2$ relevant to understand their resonant and non-resonant Raman scattering results. In particular, the optical modes and low frequency shear and layer breathing…
The quasiparticle band structures of nonmagnetic monoxides, MO (M=Mg, Ca, Ti, and V), are calculated by the GW approximation. The band gap and the width of occupied oxygen 2p states in insulating MgO and CaO agree with experimental…
Two-dimensional (2D) van der Waals (vdW) moir\'e superlattices have provided a powerful knob to engineer a plethora of new quantum states. However, extending such moir\'e engineering to one-dimensional (1D) vdW systems has remained…
The correlated-band theory implemented as a combination of the local-density approximation with the dynamical mean-field theory is applied to PuO2. An insulating electronic structure, consistent with the experimental valence-band…
Structural, electronic, and optical properties for the cubic, tetragonal, and monoclinic crystalline phases of ZrO2, as derived from it ab initio full-relativistic calculations, are presented. The electronic structure calculations were…
We report in-situ Raman scattering studies of electrochemically top gated VO$_2$ thin film to address metal-insulator transition (MIT) under gating. The room temperature monoclinic insulating phase goes to metallic state at a gate voltage…
We investigate the ground-state phase diagram of a one-dimensional $\mathbb{Z}_2$ lattice gauge theory (LGT) model with hard-core bosons at half-filling, extending previous studies by including second nearest-neighbor (2NN) interactions.…
Spontaneous formation of charge density wave (CDW) superstructures in monolayers (MLs) of a two-dimensional (2D) crystal lattice is fundamental in understanding its complex quantum states. We report a successful top-down liquid phase…
We consider an electrostatically induced square lattice of quantum dots and study the role of electron-electron correlations in the resulting electronic features of the system. We utilize the Wannier functions methodology in order to…
Van der Waals heterostructures usually formed using atomic thin transition metal dichalcogenides (TMDCs) with a direct bandgap in the near-infrared to the visible range are promising candidates for low-dimensional optoelectronic…
Ab-initio, self-consistent electronic energy bands of rutile TiO2 are reported within the local density functional approximation (LDA). Our first principle, non-relativistic and ground state calculations employed a local density functional…
A panoply of unconventional electronic states has been observed in moir\'e superlattices. Engineering similar bosonic phases remains, however, largely unexplored. We report the observation of a bosonic correlated insulator in WSe2/WS2…
The ionic Hubbard model on a cubic lattice is investigated using analytical approximations and Wilson's renormalization group for the charge excitation spectrum. Near the Mott insulating regime, where the Hubbard repulsion starts to…
$VO_2$ undergoes the insulator-metal transition (IMT) and monoclinic-rutile structural phase transition (SPT) near $67^oC$. The IMT switching has many applications. However, there is an unresolved issue whether the IMT is a Mott transition…
We investigate the quasiparticle band structure of anatase TiO2, a wide gap semiconductor widely employed in photovoltaics and photocatalysis. We obtain GW quasiparticle energies starting from density-functional theory (DFT) calculations…
Charge density waves in transition metal dichalcogenides have been intensively studied for their close correlation with Mott insulator, charge-transfer insulator, and superconductor. VTe2 monolayer recently comes into sight because of its…