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DOI: 10.1209/epl/i1997-00437-y
Europhys. Lett, 40 (2), pp. 147-152 (1997)
Defects in amorphous
alloys:
An explanation
of electron spin resonance signals
E. Kim
, Y. H. Lee
,
H. J. Lee
and Y. G. Hwang ![]()
Department of Physics and Semiconductor Physics Research Center
Jeonbuk National University - Jeonju 561-756, R. O. Korea
Department of Physics, Wonkwang University - Iksan 570-749,
R. O. Korea
(received 30 April 1997; accepted in final form 9 September 1997)
PACS. 61.72Hh - Indirect evidence of dislocations and other defects
(resistivity, slip, creep, strains, internal friction, EPR, NMR, etc.).
PACS. 71.15Pd - Molecular dynamics calculations (Car-Parrinello) and other
numerical simulations.
PACS. 71.55Jv - Disordered structures; amorphous and glassy solids.
Abstract:
We generate amorphous
alloys for various Ge
compositions by the simulated quenching method using
the first-principles molecular-dynamics approach.
We find that dangling bonds at Ge sites
dominate the local defect structures
in a wide range of Ge compositions of x
0.15,
although their backbonding states
change with Ge composition. This is due to the minimization of strain energy
by having dangling bonds at Ge sites in the network.
By postulating that only dangling bonds contribute to the g-value,
the calculated g-values are in excellent agreement with the
observed ones.
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