相关论文: High-density electron doping of SmNiO$_3$ from fir…
Ordinary doping by electrons (holes) generally means that the Fermi level shifts towards the conduction band (valence band) and that the conductivity of free carriers increases. Recently, however, some peculiar doping characteristics were…
Over the last few years, group IV hexagonal-diamond type crystals have acquired great attention in semiconductor physics thanks to the appearance of novel and very effective growth methods. However, many questions remain unaddressed on…
Dynamical mean-field theory (DMFT) has been employed in conjunction with density functional theory (DFT+DMFT) to investigate the metal-insulator transition (MIT) of strongly correlated $3d$ electrons due to quantum confinement. We shed new…
The observation of high-$T_c$ superconductivity in bilayer nickelate La$_3$Ni$_2$O$_7$ under high pressure provides a new venue for exploring novel unconventional superconductors and elucidating the mechanism of high-$T_c$…
To understand the link between doping and electronic properties in high temperature superconductors, we report first-principles calculations on the oxygen doping effect for the single layer cuprate HgBa$_2$CuO$_{4+\delta}$. The doping…
Recently, superconductivity with a $T_c$ up to 78 K has been reported in bulk samples of the bilayer nickelate La$_3$Ni$_2$O$_7$ at pressures above 14 GPa. Important theoretical tasks are the formulation of relevant low-energy models and…
Electric double layer transistor configurations have been employed to electrostatically dope single crystals of insulating SrTiO_{3}. Here we report on the results of such doping over broad ranges of temperature and carrier concentration…
The discovery of superconductivity in multilayer nickelates under pressure has intensified interest in understanding the magnetic and electronic properties of Ruddlesden-Popper nickelates. Using density functional theory with Hubbard…
We have investigated the electronic structure and the Fermi surface of SnO using density functional theory (DFT) calculations within recently proposed exchange-correlation potential (PBE+mBJ) at ambient conditions and high pressures up to…
The insulator to metal transition in LaTiO_3 induced by La substitution via Sr is studied within multi-band exact diagonalization dynamical mean field theory at finite temperatures. It is shown that weak hole doping triggers a large…
Modulation of the charge carrier density in a Mott material by remote doping from a highly doped conventional band insulator is proposed to test theoretical predictions of band filling control of the Mott metal-insulator transition without…
Electron- and hole-doped La$_2$CoMnO$_6$(LCMO) are investigated using first principles DFT calculations. Hole and electron doping are achieved respectively by introducing Sr$^{2+}$ at La$^{3+}$ sites and by inducing O-site vacancies in…
We study a model for the metal-insulator (MI) transition in the rare-earth nickelates RNiO$_3$, based upon a negative charge transfer energy and coupling to a rock-salt like lattice distortion of the NiO$_6$ octahedra. Using exact…
The electron-doping-driven collapse of the charge gap and staggered magnetization of the spin-orbit-assisted Mott insulator Sr$_{3}$Ir$_{2}$O$_{7}$ is explored via first-principles computational methods. In the antiferromagnetic phase, the…
Motivated by the puzzling report of the observation of a ferromagnetic insulating state in LaMnO$_3$/SrTiO$_3$ heterostructures, we calculate the electronic and magnetic state of LaMnO$_3$, coherently matched to a SrTiO$_3$ square substrate…
The (SrTiO$_3$)$_m$/(SrVO$_3$)$_n$ $d^0-d^1$ multilayer system is studied with first principles methods through the observed insulator-to-metal transition with increasing thickness of the SrVO$_3$ layer. When correlation effects with…
Modifying the optoelectronic properties of nanostructured materials through introduction of dopant atoms has attracted intense interest. Nevertheless, the approaches employed are often trial and error, preventing rational design. We…
We investigate the origin of superconductivity in doped SrTiO$_3$ (STO) using a combination of density functional and strong coupling theories within the framework of quantum criticality. Our density functional calculations of the…
We develop a procedure to determine the portion of exact Hartree-Fock exchange interaction contained in a hybrid density functional to treat the range of electronic correlation governing the physics of a system as a function of a…
The introduction of magnetism in SnTe-class topological crystalline insulators is a challenging subject with great importance in the quantum device applications. Based on the first-principles calculations, we have studied the defect…