GaAs (111) and (1'-. 2m''. 3m ' '. 2m''-. 3m' 1'-. 2m''. 3m ' '. 2m''-. 3m' 1'-. 2m''. 3m ' '. 2m''-. 3m' ) surfaces and the GaAs/AlAs (111) heterojunction studied using a local energy density

Journal Article · Sun Mar 15 00:00:00 EST 1992 · Physical Review, B: Condensed Matter; (United States)

DOI:https://doi.org/10.1103/PhysRevB.45.6089· OSTI ID:7047483

Chetty, N; Martin, R M ^[1]

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1. Department of Physics, Materials Research Laboratory, University of Illinois at Urbana-Champaign, 1110 West Green Street, Urbana, Illinois 61801 (United States)

We use a local energy density {ital scrE}({bold r}) within density-functional theory to study GaAs (111) and ({bar 1} {bar 1} {bar 1}) surfaces, and the GaAs/AlAs (111) heterojunction. We use {ital scrE}({bold r}) to calculate the formation enthalpy of a single isolated GaAs (111) and ({bar 1} {bar 1} {bar 1}) surface, which is not possible with the use of conventional total-energy methods. We are able to address questions related to the stability of these surfaces. Our methods also apply to heterojunctions where we consider GaAs/AlAs (111) as a prototype. We use {ital scrE}({bold r}) to calculate the formation enthalpy of the Ga-rich and Al-rich interfaces, which are distinct and which are both inherent in the supercell geometry.

• DOE Contract Number: AC02-76ER01198
• OSTI ID: 7047483
• Journal Information: Physical Review, B: Condensed Matter; (United States), Vol. 45:11; ISSN 0163-1829
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
ALUMINIUM ARSENIDES
SURFACE PROPERTIES
GALLIUM ARSENIDES
HETEROJUNCTIONS
FORMATION HEAT
ELECTRONIC STRUCTURE
STABILITY
ALUMINIUM COMPOUNDS
ARSENIC COMPOUNDS
ARSENIDES
ENTHALPY
GALLIUM COMPOUNDS
JUNCTIONS
PHYSICAL PROPERTIES
PNICTIDES
REACTION HEAT
SEMICONDUCTOR JUNCTIONS
THERMODYNAMIC PROPERTIES
665000* - Physics of Condensed Matter- (1992-)