TY - JOUR
T1 - Energetics of NP and NB complexes in silicon
AU - Zavodinsky, V. G.
AU - Visikovski, A. V.
AU - Kuyanov, I. A.
N1 - Funding Information:
This work was partially supported by the Russian Research Program “Physics of Solid State Nanostructures” (Grant No. 98-1103), the Russian Foundation for Fundamental Research (Grant No. 99-02-16833), and the Russian Federal Program “Surface Atomic Structures” (Grant No. 2.12.99).
PY - 2001
Y1 - 2001
N2 - Using ab initio (Hartree-Fock and local density approximation) and semiempirical (Austin Model 1) calculations, we studied the energetics and electronic structures of NB and NP complexes. We found that these complexes are electrically inactive. The formation energies are 1.6 eV for the NB coupling and 2.4 eV for the NP pairing. The N-P and N-B interatomic equilibrium distances are about 3.5 Å for both complexes.
AB - Using ab initio (Hartree-Fock and local density approximation) and semiempirical (Austin Model 1) calculations, we studied the energetics and electronic structures of NB and NP complexes. We found that these complexes are electrically inactive. The formation energies are 1.6 eV for the NB coupling and 2.4 eV for the NP pairing. The N-P and N-B interatomic equilibrium distances are about 3.5 Å for both complexes.
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U2 - 10.1016/S0927-0256(01)00198-7
DO - 10.1016/S0927-0256(01)00198-7
M3 - Article
AN - SCOPUS:0034885760
SN - 0927-0256
VL - 21
SP - 505
EP - 508
JO - Computational Materials Science
JF - Computational Materials Science
IS - 4
ER -