Erratum: First-principles treatments of electron transport properties for nanoscale junctions [Phys. Rev. B 67, 195315 (2003)]

Abstract

There is a mistake in the comparison between the jellium and the crystalline electrodes in the discussion of Sec. III. The quantity D denoted in Fig. 5 does not have arbitrary value but instead a definite one. With this proper value of D, the jellium model gives values similar to our full calculations. There should be no misunderstanding that the jellium model is inappropriate. The results and conclusions regarding the crystalline electrodes are unaffected. We thank N. D. Lang and M. Di Ventra 1 for pointing this out. 1 N.D. Lang and M. Di Ventra, Phys. Rev. B 68, 157301 ͑2003͒.

Super-fermion representation of quantum kinetic equations for the electron transport problem

“…13 Most of the currently employed first principles electron transport calculations combine NEGF or scattering theory type approaches with ground state density functional theory (DFT). [14][15][16][17][18][19] There are many diverse practical implementations of NEGF-DFT and it has been applied to various molecular junctions. [14][15][16]18,[20][21][22][23][24][25] The achieving of the agreement between these first principles electron transport calculations and experiments has been elusive target for the last decade: the theoretically predicted current is systematically orders of magnitude too large.…”

Ballistic conductance of magnetic Co and Ni nanowires with ultrasoft pseudopotentials

“…Several theoretical methods are available to study the transport properties of atomic scale conductors, each of them tailored to the underlying electronic structure scheme [6,7,8,9,10,11,12,13,14,15,16]. Among these are methods based on nonequilibrium Green's functions combined with a localized basis set [6,7,8] or with a system-independent wavelet basis set [9,10].…”

First-principles study on atomic configuration of electron-beam irradiated C60film

“…The scattering wave functions of the electrons propagating from the electrodes are determined by using the method of overbridging boundary matching. [25][26][27] The retarded self-energy matrices for aluminum jellium are employed to include the rest of the semi-infinite electrodes. Since the DOS of aluminum is similar to that of free electrons, unfavorable effects from the DOS of the electrodes on the conductance spectra can be eliminated.…”