We present a comprehensive study of the (001) and (010) surfaces of alpha-Ga via ab-initio local density calculations. Based on this it is predicted that the (001) surface should be covered in the ground state by two layers of epitaxial GaIII, a denser phase stable in the bulk at high pressures and temperatures. On the contrary the ground state of the (010) surface is found to be unreconstructed. For both surfaces, we present the calculation of the band structure. Features related to the presence or absence of reconstruction are pointed out. A comparison with existing scanning tunneling microscope data is given.

Bernasconi, M., Chiarotti, G., Tosatti, E. (1995). Theory of the structural and electronic properties of α-Ga(001) and (010) surfaces. PHYSICAL REVIEW. B, CONDENSED MATTER, 52(14), 9999-10013 [10.1103/PhysRevB.52.9999].

Theory of the structural and electronic properties of α-Ga(001) and (010) surfaces

BERNASCONI, MARCO;
1995

Abstract

We present a comprehensive study of the (001) and (010) surfaces of alpha-Ga via ab-initio local density calculations. Based on this it is predicted that the (001) surface should be covered in the ground state by two layers of epitaxial GaIII, a denser phase stable in the bulk at high pressures and temperatures. On the contrary the ground state of the (010) surface is found to be unreconstructed. For both surfaces, we present the calculation of the band structure. Features related to the presence or absence of reconstruction are pointed out. A comparison with existing scanning tunneling microscope data is given.
Articolo in rivista - Articolo scientifico
surface physics, density functional theory, surface electronic states
English
1995
52
14
9999
10013
none
Bernasconi, M., Chiarotti, G., Tosatti, E. (1995). Theory of the structural and electronic properties of α-Ga(001) and (010) surfaces. PHYSICAL REVIEW. B, CONDENSED MATTER, 52(14), 9999-10013 [10.1103/PhysRevB.52.9999].
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/10281/32704
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