TY - JOUR

T1 - Ab-initio study of new Ga-rich GaAs(001) surface (4 × 4) reconstruction

AU - Bakulin, A.V.

AU - Kulkova, S.E.

AU - Eremeev, S.V.

AU - Tereshchenko, O.E.

PY - 2013

Y1 - 2013

N2 - Atomic and electronic structures for a number of GaAs(001) surface geometries were studied within the density functional theory (DFT) in order to re-examine the energy stability of surface reconstructions in the Ga-rich limit. The (2 × 4) mixed-dimer model developed for InP(001)-(2 × 4) surface was adopted for Ga-rich GaAs(001)-(2 × 4) surface. It is shown that the energetically favored Ga-rich (2 × 4) reconstructions are stabilized by dimerized Ga and As atoms. Our DFT calculations predict the coexistence of (2 × 4) and (4 × 4) reconstructions on GaAs(001) in the Ga-rich limit

AB - Atomic and electronic structures for a number of GaAs(001) surface geometries were studied within the density functional theory (DFT) in order to re-examine the energy stability of surface reconstructions in the Ga-rich limit. The (2 × 4) mixed-dimer model developed for InP(001)-(2 × 4) surface was adopted for Ga-rich GaAs(001)-(2 × 4) surface. It is shown that the energetically favored Ga-rich (2 × 4) reconstructions are stabilized by dimerized Ga and As atoms. Our DFT calculations predict the coexistence of (2 × 4) and (4 × 4) reconstructions on GaAs(001) in the Ga-rich limit

M3 - статья

VL - 615

SP - 97

EP - 102

JO - Surface Science

JF - Surface Science

SN - 0039-6028

ER -