相关论文: Correlation between molecular orbitals and doping …

We propose that electron doped nontransition metal-phthalocyanines (MPc) like ZnPc and MgPc, similar to those very recently reported, should constitute novel strongly correlated metals. Due to orbital degeneracy, Jahn-Teller coupling and…

We report an insulator-metal-insulator transition in films of five metal phthalocyanines (MPc) doped with alkali atoms. Electrical conduction measurements demonstrate that increasing the alkali concentration results in the formation of a…

The electronic excitations of manganese phthalocyanine (MnPc) films were studied as a function of potassium doping using electron energy-loss spectroscopy in transmission. Our data reveal doping induced changes in the excitation spectrum,…

Using first principles calculations in the framework of Density Functional Theory, we investigated the electronic and transport properties of metal(II)-phthalocyanine (M(II)Pc) systems, both in a single molecule configuration and in a…

Ambipolar charge carrier transport in Copper phthalocyanine (CuPc) is studied experimentally in field-effect transistors and metal-insulator-semiconductor diodes at various temperatures. The electronic structure and the transport properties…

The doping and temperature dependent conductivity of electron-doped cuprates is analysed. The variation of kinetic energy with doping is shown to imply that the materials are approximately as strongly correlated as the hole-doped materials.…

We investigate the changes in the electronic structure of copper phthalocyanine (CuPc) crystals that is caused by intercalation with potassium. This is done by means of {\it ab initio} LSDA and LSDA+U calculations of the electronic…

We present a systematic investigation of molecule-metal interactions for transition-metal phthalocyanines (TMPc, with TM = Fe, Co, Ni, Cu) adsorbed on Ag(100). Scanning tunneling spectroscopy and density functional theory provide insight…

We investigate the electronic origin of the bending stiffness of conducting molecules. It is found that the bending stiffness associated with electronic motion, which we refer to as electro-stiffness, $\kappa_{e}$, is governed by the…

Transition metal phthalocyanines (TMPc's) are under intense scrutiny in the field of spintronics, as they may be promising storage devices. The simplicity and cheapness of such molecules increase their commercial potential. There is an…

The magnetic and electronic properties of metal phthalocyanines (MPc) and fluorinated metal phthalocyanines (F$_{16}$MPc) are studied by means of spin density functional theory (SDFT). Several metals (M) such as Ca, all first d-row…

The magnetic and transport properties of the metal phthalocyanine (MPc) and F$_{16}$MPc (M = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn and Ag) families of molecules in contact with S-Au wires are investigated by density functional theory within…

Motivated by the recent angle-resolved photoemission spectroscopy (ARPES) on FeSe and iron pnictide families of iron-based superconductors, we have studied the orbital nematic order and its interplay with antiferromagnetism within the…

Potassium (K) intercalated manganese phthalocyanine (MnPc) reveals vast changes of its electronic states close to the Fermi level. However, theoretical studies are controversial regarding the electronic configuration. Here, MnPc doped with…

Using first-principles calculations based on density functional theory and the nonequilibrium Green function formalism, we studied the spin transport through metal-phthalocyanine (MPc, M=Ni, Fe, Co, Mn, Cr) molecules connected to aurum…

We examine the thermodynamic properties of the hole- and electron-doped cuprates by using the t-t'-t''-J model. We find that the chemical potential shows different doping dependence between the hole and electron dopings. Recent experimental…

Superconductivity in copper oxides emerges on doping holes or electrons into their Mott insulating parent compounds. The spin excitations are thought to be the mediating glue for the pairing in superconductivity. Here the momentum and…

The polymer (PBDTTT-c) p-doped with the molecular dopant (Mo(tfd-COCF3)3) exhibits a decline in transport properties at high doping concentrations, which limits the performance attainable through organic semiconductor doping. Scanning…

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 studied the relationship between the charge doping and the correlation, and its effects on the spectral function of the BaFe$_2$As$_2$ compound in the framework of the density functional theory combined with the dynamical mean field…