scholarly journals Vacancy-formation energies for fcc and bcc transition metals

1995 ◽  
Vol 51 (15) ◽  
pp. 9526-9532 ◽  
Author(s):  
T. Korhonen ◽  
M. J. Puska ◽  
R. M. Nieminen
Keyword(s):  
Transition Metals ◽  
Vacancy Formation ◽  
Formation Energies

scholarly journals Oxygen vacancy formation energies in PbTiO3/SrTiO3 superlattice

2018 ◽  
Vol 2 (6) ◽  
Author(s):  
Lipeng Zhang ◽  
Isaac Bredeson ◽  
Axiel Y. Birenbaum ◽  
P. R. C. Kent ◽  
Valentino R. Cooper ◽  
...  
Keyword(s):  
Oxygen Vacancy ◽  
Vacancy Formation ◽  
Oxygen Vacancy Formation ◽  
Formation Energies

STRUCTURAL AND ELECTRONIC PROPERTIES OF c-BN(110) SURFACE AND SURFACE POINT DEFECTS

2006 ◽  
Vol 17 (06) ◽  
pp. 795-803 ◽  
Author(s):  
HATICE KÖKTEN ◽  
ŞAKIR ERKOÇ
Keyword(s):  
Point Defects ◽  
Cubic Boron Nitride ◽  
Vacancy Formation ◽  
Surface Point ◽  
Hartree Fock ◽  
Structural And Electronic Properties ◽  
Structure Surface ◽  
Surface Vacancy ◽  
First Time ◽  
Formation Energies

The surface structure, surface energy, and surface vacancy formation energy for B and N vacancy of the cubic boron nitride (c-BN)(110) surface have been investigated by performing Hartree-Fock and DFT calculations. Results are compared with available literature values. The vacancy formation energies [unrelaxed [Formula: see text] and relaxed (Ef)] are reported for the first time for c-BN(110).

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