Electronic correlation in nearly free electron metals with beyond-DFT methods

Electron mean free path in elemental metals

The electron mean free path k and carrier relaxation time s of the twenty most conductive elemental metals are determined by numerical integration over the Fermi surface obtained from first-principles, using constant k or s approximations and wave-vector dependent Fermi velocities vf (k). The average vf deviates considerably from the free-electron prediction, even for elements with spherical Fe...

Electronic, optical, thermodynamic parameter, NMR analysis on fullerene interacting with glycine by DFT methods

Nearly free electron model and k·p method calculations of electronic band structure of wurtzite InN

The theoretical models for calculations of band structure of wurtzite InN have been studied. Several models including nearly free electron model, pseudopotional method, Tight-Binding moethod and k·p method will be discussed. Currently most InN epitaxial films grown on GaN or sapphire substrate have wurtzite structure. To study the symmetry properties of the electron wave function in wurtzite st...

Quasiperiodic layers of free-electron metals studied using electron diffraction

Using electron diffraction, we show that free-electron metals, such as sodium and potassium, form a highly regular quasiperiodic monolayer on the fivefold surface of icosahedral Al-Pd-Mn and that the quasiperiodicity propagates up to the second layer in sodium. Our photoelectron spectroscopy results show that the quasicrystalline alkali-metal adlayer does not exhibit a pseudogap near the Fermi ...

A comparative electron correlation treatment in H(2)S-benzene dimer with DFT and wavefunction-based ab initio methods.

Three major conformations of H(2)S-benzene dimer have been located with a variety of density functional theories (DFT) and second order Møller-Plesset perturbation (MP2). In line with an experiment, MP2 results indicate that the tilted C(s)-symmetry structure is a stable dimer, yet a C(2v)-symmetry structure is only a second-order saddle point. Although all of the examined DFT methods also pred...