相关论文: Can disorder alone destroy the eg' hole pockets of…

We show using density functional calculations that the small $e_g'$ Fermi surfaces in Na$_x$CoO$_2$ are destroyed by Na disorder. This provides a means to resolve the prediction of these sections in band structure calculations with their…

We investigate the effect of disordered vacancies on the normal-state electronic structure of the newly discovered alkali-intercalated iron selenide superconductors. To this end we use a recently developed Wannier function based method to…

It has often been suggested that correlation effects suppress the small e_g' Fermi surface pockets of NaxCoO_2 that are predicted by LDA, but absent in ARPES measurements. It appears that within the dynamical mean field theory (DMFT) the…

The idea that surface effects may play an important role in suppressing $e_g'$ Fermi surface pockets on Na$_x$CoO$_2$ $(0.333 \le x \le 0.75)$ has been frequently proposed to explain the discrepancy between LDA calculations (performed on…

We propose a general method of constructing Wannier functions in disordered systems directly out of energy eigenstates. This method consists of two successive operations: (i) a phase transformation setting the proper localization center;…

Cobalt oxide superconductor NaxCoO2.yH2O is studied by angle-resolved photoemission spectroscopy (ARPES). We report the Fermi surface (FS) topology and electronic structure near the Fermi level (EF) of NaxCoO2.yH2O. Our result indicates the…

We report a systematic angle-resolved photoemission study on Na$_x$CoO$_2$ for a wide range of Na concentrations ($0.3 \leq x \leq 0.72$). In all the metallic samples at different $x$, we observed (i) only a single hole-like Fermi surface…

We perform an orthogonal basis tight binding fit to an LAPW calculation of paramagnetic Na$_x$CoO$_2$ for several dopings. The optimal position of the apical oxygen at each doping is resolved, revealing a non-trivial dependence of the band…

A recently proposed approach for performing electronic-structure calculations on crystalline insulators in terms of localized orthogonal orbitals is applied to the oxides of lithium and sodium, Li2O and Na2O. Cohesive energies, lattice…

While the impurity-induced nanoscale electronic disorder has been extensively reported in the underdoped iron pnictides, its microscopic origins remain elusive. Recent scanning tunneling microscopy (STM) measurements reveal a dimer-type…

The modern theory of orbital magnetization (OM) was developed by using Wannier function method, which has a formalism similar with the Berry phase. In this manuscript, we perform a numerical study on the fate of the OM under disorder, by…

We present a DFT study utilizing the Hubbard U correction to probe structural and magnetic disorder in $\mathrm{NaO_{2}}$, primary discharge product of Na-O$_2$ batteries. We show that $\mathrm{NaO_{2}}$ exhibits a large degree of…

Recent quantum oscillation measurements in high temperature superconductors in high magnetic fields and low temperatures have ushered in a new era. These experiments explore the normal state from which superconductivity arises and provide…

The ground states of Na$_x$CoO$_2$ ($0.0<x<1.0$) is studied by the LDA+Gutzwiller approach, where charge transfer and orbital fluctuations are all self-consistently treated {\it ab-initio}. In contrast to previous studies, which are…

N. Doiron-Leyraud et al. in [1] report on the experimental observation of small holes pockets in the energy spectrum of YBa2Cu3Oy (YBCO) coming below the transition into the charge ordered (CO) phase as a result of a Fermi surface (FS)…

We derive an effective Hamiltonian for highly correlated $t_{2g}$ states centered at the Co sites of Na$_x$CoO$_2$. The essential ingredients of the model are an O mediated hopping, a trigonal crystal-field splitting, and on-site effective…

A detailed exact-diagonalization study is made for the doping dependence of the single-particle spectral function $A({\bf k},\omega)$ and momentum distribution function $n({\bf k})$ of the two-dimensional $t$$-$$J$ model as a representative…

The electronic structure of Na$_x$CoO$_2$ revealed by recent photoemission experiments shows important deviations from band theory predictions. The six small Fermi surface pockets predicted by LDA calculations have not been observed as the…

Motivated by recent experiments and band calculation results, we investigate the possibility of superconductivity originating from the $a_{1g}$ band of Na$_x$CoO$_2\cdot y$H$_2$O assuming the absence of $e_g'$ pockets. We adopt a single…

We use the maximally-localized Wannier function method to study bonding properties in amorphous silicon. This study represents, to our knowledge, the first application of the Wannier-function analysis to a disordered system. Our results…