相关论文: Electronic and Geometrical Structure of Potassium …
The geometrical and electronic structure of tripotassium doped phenanthrene, \ce{K3C14H10}, have been studied by first-principles density functional theory. The main effect of potassium doping is to inject charge in the narrow phenanthrene…
A systemically theoretical study has been presented to explored the crystal structures and electronic characteristics of polycyclic aromatic hydrocarbons (PAHs), such as solid phenanthrene, picene, 1,2;8,9-dibenzopentacene, and…
The crystal structure of potassium doped picene with an exact stoichiometry (K3C22H14, K3picene from here onwards) has been theoretically determined within Density Functional Theory allowing complete variational freedom of the crystal…
Potassium is introduced into the crystalline herringbone structure of pentacene searching for a compound showing metallic electronic transport properties and, hopefully, superconductivity at small enough temperatures. Several possible…
We theoretically study, through combining the density functional theory and an unfolding technique, the electronic band structure and the charge doping effects for the deposition of potassium (K) on multilayer FeSe films grown on SrTiO3…
We report density functional calculations of the electronic structure and Fermi surface of the BaFe$_2$As$_2$ and LiFeAs phases including doping via the virtual crystal approximation. The results show that contrary to a rigid band picture,…
By the first principles calculations based on the van der Waals density functional theory, we study the crystal structures and electronic properties of La-doped phenanthrene. Two stable atomic geometries of La$_1$phenanthrene are obtained…
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…
The diversities in crystal structures and ways of doping result in extremely diversified phase diagrams for iron-based superconductors. With angle-resolved photoemission spectroscopy (ARPES), we have systematically studied the effects of…
Analysis of the band structure of TiS$_3$ single-layers suggests the possibility of changing their physical behaviour by injecting electron carriers. The anisotropy of the valence and conduction bands is explained in terms of their complex…
We investigate the electronic structure of ternary palladates $A$Pd$_3$O$_4$ ($A$ = Sr, Ca) using valence band photoemission spectroscopy and band structure calculations. Overall width of the valence band and energy positions of various…
Graphene phonons are measured as a function of electron doping via the addition of potassium adatoms. In the low doping regime, the in-plane carbon G-peak hardens and narrows with increasing doping, analogous to the trend seen in graphene…
Effect of doping of graphene either by Boron (B), Nitrogen (N) or co-doped by B and N is studied using density functional theory. Our extensive band structure and density of states calculations indicate that upon doping by N (electron…
By first principles method, we have determined the geometric configuration of K/Ba-codoped phenanthrene based on the formation energy calculations, and systematically investigated its electronic and magnetic properties. There are two bands…
Alkali doped aromatic compounds have shown evidence of metallic and superconducting phases whose precise nature is still mysterious. In potassium and rubidium doped phenanthrene, superconducting temperatures around 5 K have been detected,…
Density functional calculations are used to investigate the doping dependence of the electronic structure and magnetic properties in hexagonal Na$_x$CoO$_2$. The electronic structure is found to be highly two dimensional, even without…
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…
Recently, there is a series of reports by Wang et al. on the superconductivity in K-doped p-terphenyl (KxC18H14) with the transition temperatures range from 7 to 123 Kelvin. Identifying the structural and bonding character is the key to…
The electronic structure of the unoccupied and occupied states of potassium (K)-doped and undoped picene crystalline films has been investigated by using the element-selective and bulk-sensitive photon-detection methods of X-ray absorption…
The electronic structure of the conjugated polymer, polyaniline, has been studied by resonant and nonresonant X-ray emission spectroscopy using synchrotron radiation for the excitation. The measurements were made on polyaniline and a few…