Zobrazeno 1 - 10
of 48
pro vyhledávání: '"R. Eibler"'
Autor:
R Eibler
Publikováno v:
Journal of Physics: Condensed Matter. 14:4425-4444
The equilibrium geometries, formation energies, band structures, densities of states and charge densities of ordered titanium carbide phases of composition Ti2C - cubic Fd3m-Ti2C and trigonal Rm-Ti2C - were calculated self-consistently by means of th
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::cd26065c245695e335ffde76ed07a5c2
https://doi.org/10.1088/0953-8984/14/17/315
https://doi.org/10.1088/0953-8984/14/17/315
Publikováno v:
Surface Science. 446:187-192
The experimentally observed large barrier of 0.67 eV for non-dissociative adsorption of CO on NiAl(110) is investigated by an ab-initio method. The adsorption process is modeled by moving CO in a quasistatic manner to the four high-symmetry adsorptio
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3ccccb4821d24cab7dbb3c469647a2f8
https://doi.org/10.1016/s0039-6028(99)01142-5
https://doi.org/10.1016/s0039-6028(99)01142-5
Autor:
R Eibler
Publikováno v:
Journal of Physics: Condensed Matter. 10:10223-10240
The band structure and energetics of and were calculated by means of the full-potential linearized augmented-plane-wave (FLAPW) method. In accordance with experiment, was found to be more stable than . The transformation energy at 0 K was calculated
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d808cfd0fe497aafffb71aaf8f624e0d
https://doi.org/10.1088/0953-8984/10/45/010
https://doi.org/10.1088/0953-8984/10/45/010
Publikováno v:
Scopus-Elsevier
We investigate the interaction of CO with the NiAl (110) surface adsorbed in a p(2×1) geometry by means of the full-potential linearized augmented plane wave (FLAPW) method. For the fully relaxed surface interacting with the adsorbate, the driving b
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::53f8f2c6fa7d315507fc9d68a6cbfed0
https://doi.org/10.1016/s0039-6028(97)01077-7
https://doi.org/10.1016/s0039-6028(97)01077-7
Publikováno v:
Physical Review B. 50:13113-13117
Elastic constants of the high-temperature phases of the shape-memory alloys NiTi and PdTi are determined by means of full-potential linearized augmented-plane-wave total-energy calculations. Thereby, insight into the driving mechanism of the martensi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::019ab1fd678176817dab08ab4387b3ad
https://doi.org/10.1103/physrevb.50.13113
https://doi.org/10.1103/physrevb.50.13113
Autor:
R Eibler
Publikováno v:
Journal of Physics: Condensed Matter. 5:5261-5276
Self-consistent band structure calculations have been performed for the antirutile structure of epsilon-Ti2N and for the metastable long-range ordered defect structure of delta'-Ti2N. In accordance with recent neutron diffraction data a relaxation of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::da53aa7747d7c47debc82331c60253a3
https://doi.org/10.1088/0953-8984/5/30/006
https://doi.org/10.1088/0953-8984/5/30/006
Publikováno v:
Journal of Physics: Condensed Matter. 5:5083-5098
Self-consistent LAPW band structure calculations were performed for the martensitic phases B19'-NiTi and B19-PdTi. The resulting densities of states (DOS), partial charges, partial densities of states, electron densities and Fermi surfaces were compa
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::69f5db515620192249b183802398bae4
https://doi.org/10.1088/0953-8984/5/29/006
https://doi.org/10.1088/0953-8984/5/29/006
Publikováno v:
Surface Science. 280:398-414
The electronic structure, surface and relaxation energies, and the electric field gradient for the unreconstructed Au(001) surface were calculated by means of the ab-initio all-electron full-potential linearized augmented plane wave slab method. The
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6ed54d233e71f28d93a2a468271f4795
https://doi.org/10.1016/0039-6028(93)90693-e
https://doi.org/10.1016/0039-6028(93)90693-e
Publikováno v:
Berichte der Bunsengesellschaft für physikalische Chemie. 96:1626-1635
The electronic structure of B2-phase NiTi and PdTi is determined by means of the self-consistent Linearized Augmented Plane Wave (LAPW) method. The bandstructures, local densities of states and electron densities for the two compounds are compared an
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4d45069d0bb9dd7fc3657397b095be71
https://doi.org/10.1002/bbpc.19920961120
https://doi.org/10.1002/bbpc.19920961120
Publikováno v:
Journal of Physics: Condensed Matter. 2:4595-4612
The three TiO phases, alpha -, beta - and gamma -TiO, with stoichiometric composition, contain about 15% vacancies on both the Ti and the O sublattices. The low-temperature modification alpha -TiO, which is stable below 940 degrees C, crystallises in
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c7bc2e18bcc0be3a9845fceedb08878f
https://doi.org/10.1088/0953-8984/2/20/006
https://doi.org/10.1088/0953-8984/2/20/006