Zobrazeno 1 - 10
of 31
pro vyhledávání: '"Först, Clemens J."'
Publikováno v:
Phys.Rev.Lett 96, 175501 (2006)
Point defect species and concentrations in metastable Fe-C alloys are determined using density functional theory and a constrained free-energy functional. Carbon interstitials dominate unless iron vacancies are in significant excess, whereas excess c
Externí odkaz:
http://arxiv.org/abs/cond-mat/0512598
Publikováno v:
Phys.Rev.Lett 95, 137602 (2005)
The structural and electronic properties of the LaAlO3/Si(001) interface are determined using state-of-the-art electronic structure calculations. The atomic structure differs from previous proposals, but is reminiscent of La adsorption structures on
Externí odkaz:
http://arxiv.org/abs/cond-mat/0505013
Publikováno v:
Microelectronic Engineering 80, 402 (2005)
The replacement of SiO2 by so-called high-k oxides is one of the major challenges for the semiconductor industry to date. Based on electronic structure calculations and ab-initio molecular dynamics simulations, we are able to provide a consistent pic
Externí odkaz:
http://arxiv.org/abs/cond-mat/0504256
Publikováno v:
chapter in "Handbook of Materials Modeling", Sidney Yip (Ed.), Springer (2005), ISBN: 1-4020-3287-0
The main goal of electronic structure methods is to solve the Schroedinger equation for the electrons in a molecule or solid, to evaluate the resulting total energies, forces, response functions and other quantities of interest. In this paper we desc
Externí odkaz:
http://arxiv.org/abs/cond-mat/0407205
Publikováno v:
Phys.Rev.B 70, 155330 (2004)
This paper reports state-of-the-art electronic structure calculations of La adsorption on the Si(001) surface. We predict La chains in the low coverage limit, which condense in a stable phase at a coverage of 1/5 monolayer. At 1/3 monolayer we predic
Externí odkaz:
http://arxiv.org/abs/cond-mat/0405192
Publikováno v:
Nature 427, 53 (2004)
The ability to follow Moore's Law has been the basis of the tremendous success of the semiconductor industry in the past decades. To date, the greatest challenge for device scaling is the required replacement of silicon dioxide-based gate oxides by h
Externí odkaz:
http://arxiv.org/abs/cond-mat/0402173
Publikováno v:
Comp.Mater.Sci. 27, 70 (2003)
Metal deposition of Zr an a Si(001) surface has been studied by state-of-the-art electronic structure calculations. The energy per Zr adatom as a function of the coverage shows, that Zr forms silicide islands even at low coverages. Adsorbed Zr is the
Externí odkaz:
http://arxiv.org/abs/cond-mat/0309030
Publikováno v:
Phys. Rev. B 69, 075309 (2004)
This paper reports state-of-the-art electronic structure calculations on the deposition of strontium on the technologically relevant, (001) orientated silicon surface. We identified the surface reconstructions from zero to four thirds monolayers and
Externí odkaz:
http://arxiv.org/abs/cond-mat/0308621
A brief introduction to the projector augmented wave method is given and recent developments are reviewed. The projector augmented wave method is an all-electron method for efficient ab-initio molecular dynamics simulations with the full wave functio
Externí odkaz:
http://arxiv.org/abs/cond-mat/0201015
Publikováno v:
Proceedings of the National Academy of Sciences of the United States of America, 2006 Jun . 103(24), 8943-8946.
Externí odkaz:
https://www.jstor.org/stable/30051876
