Sökning: id:"swepub:oai:DiVA.org:ltu-15492" >
Formation energy an...
Formation energy and migration barrier of a Ge vacancy from ab initio studies
-
- Pinto, H.M. (författare)
- Department of Physics, University of Minho, Campus de Gualtar, 4710-553 Braga
-
- Coutinho, J. (författare)
- Department of Physics, University of Aveiro
-
- Torres, V.J.B. (författare)
- Department of Physics, University of Aveiro
-
visa fler...
-
- Öberg, Sven (författare)
- Luleå tekniska universitet,Matematiska vetenskaper
-
- Briddon, P.R. (författare)
- School of Natural Science, University of Newcastle upon Tyne
-
visa färre...
-
(creator_code:org_t)
- Elsevier BV, 2006
- 2006
- Engelska.
-
Ingår i: Materials Science in Semiconductor Processing. - : Elsevier BV. - 1369-8001 .- 1873-4081. ; 9:4-5, s. 498-502
- Relaterad länk:
-
https://urn.kb.se/re...
-
visa fler...
-
https://doi.org/10.1...
-
visa färre...
Abstract
Ämnesord
Stäng
- Here we present local density functional calculations of the formation and migration energies of a vacancy in large Ge supercells and hydrogen-terminated Ge clusters. Migration barriers for neutral (V0), negatively charged (V-) and double negatively charged (V=) vacancies were calculated by using symmetry-constrained atomic relaxations, as well as a nudged elastic band scheme. The formation energy of the neutral vacancy is estimated at 2.6 eV, whereas 0.4, 0.1 and 0.04 eV are obtained for migration barriers of V0, V- and V=, respectively. These figures account well for the formation kinetics of vacancy-impurity complexes in Ge at cryogenic temperatures, and are also in line with measured self-diffusion activation barriers obtained at elevated temperatures
Ämnesord
- NATURVETENSKAP -- Matematik -- Beräkningsmatematik (hsv//swe)
- NATURAL SCIENCES -- Mathematics -- Computational Mathematics (hsv//eng)
Nyckelord
- Scientific Computing
- Teknisk-vetenskapliga beräkningar
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
Hitta via bibliotek
Till lärosätets databas