相关论文: Electronic structure of tungsten-doped vanadium di…
The spectral properties of a one-dimensional (1D) single-chain Mott insulator Sr$_2$CuO$_{3}$ have been studied in angle-resolved photoemission and optical spectroscopy, at half filling and with small concentrations of extra charge doped…
Charge doping is an effective way to induce metal-insulate transition (MIT) in correlated materials for many important utilizations, which is however practically limited by problem of low stability. In this study, we have achieved…
We present a density-functional theory study of the effects of oxygen vacancies on the structural and electronic properties of vanadium dioxide (VO$_2$). Our motivation is the reported suppression of the metal-insulator transition by oxygen…
First-principles calculations were performed to investigate the electronic structure and the Fermi surface of the newly discovered low-temperature superconductor: fluorine-doped WO3. We find that F doping provides the transition of the…
We present the carrier transport properties in the vicinity of a doping-driven Mott transition observed at a field-effect transistor (FET) channel using a single crystal of the typical two-dimensional organic Mott insulator…
The spectral weight evolution of the low-dimensional Mott insulator TiOCl upon alkali-metal dosing has been studied by photoelectron spectroscopy. We observe a spectral weight transfer between the lower Hubbard band and an additional peak…
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…
We consider how electron-phonon interaction influences the insulator-metal transitions driven by doping in the strongly correlated system. Using the polaronic version of the generalized tight-binding method, we investigate a multiband…
Using first-principles density functional theory calculations, we investigate the geometries, electronic structures, and thermodynamic stabilities of substitutionally doped phosphorene sheets with group III, IV, V, and VI elements. We find…
We have studied the critical behaviour of a doped Mott insulator near the metal-insulator transition for the infinite-dimensional Hubbard model using a linearized form of dynamical mean-field theory. The discontinuity in the chemical…
Experiments on layered materials call for a study of the influence of short-range spin correlations on the Mott transition. To this end, we solve the cluster dynamical mean-field equations for the Hubbard model on a plaquette with…
$VO_2$ 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 determine the electronic structure and phase stability of paramagnetic V$_2$O$_3$ at the Mott-Hubbard metal-insulator phase transition, by employing a combination of an ab initio method for calculating band structures with dynamical…
Pressure dependence of electronic structures and thermoelectric properties of $\mathrm{Mg_2Sn}$ are investigated by using a modified Becke and Johnson (mBJ) exchange potential, including spin-orbit coupling (SOC). The corresponding value of…
We demonstrate in a simple model the surprising result that turning on an on-site Coulomb interaction U in a doped band insulator leads to the formation of a half-metallic state. In the undoped system, we show that increasing U leads to a…
We study the hydrogen effect on the electronic, magnetic and optical properties of Cu$_2$O in presence of different dopants (Na, Li and Ti). The electronic properties calculations show that hydrogen changes the conductivity of Cu$_2$O from…
The standard model of Mn doping in GaAs is subjected to a coherent potential approximation (CPA) treatment. Transport coefficients are evaluated within the linear response Kubo formalism. Both normal (NHE) and anomalous contributions (AHE)…
Doped Mott insulators are the starting point for interesting physics such as high temperature superconductivity and quantum spin liquids. For multi-band Mott insulators, orbital selective ground states have been envisioned. However, orbital…
1T-TaS$_2$ undergoes successive phase transitions upon cooling and eventually enters an insulating state of mysterious origin. Some consider this state to be a band insulator with interlayer stacking order, yet others attribute it to Mott…
We consider a minimal model to investigate the metal-insulator transition in VO$_2$. We adopt a Hubbard model with two orbital per unit cell, which captures the competition between Mott and singlet-dimer localization. We solve the model…