Artículos de revistas
Vacancy in silicon revisited: Structure and pressure effects
Registro en:
Physical Review Letters. American Physical Soc, v. 81, n. 10, n. 2088, n. 2091, 1998.
0031-9007
WOS:000075682400026
10.1103/PhysRevLett.81.2088
Autor
Antonelli, A
Kaxiras, E
Chadi, DJ
Institución
Resumen
The structure of the single vacancy in silicon. one of the most common point defects and an important mediator of atomic diffusion, is examined through extensive first principles calculations. We find a hitherto unexpected result, namely that there exist two distinct distortions associated with the vacancy with essentially identical formation energies at zero pressure. The two distortions are distinguished by their different relaxations, volumes of formation, and :formation enthalpies. We discuss how, at finite pressure, one of the two distortions should become dominant, and suggest experimental tests of this effect. 81 10 2088 2091