The surface geometry of GaAs(110)

Puga, M. W.; Xu, Geng; Tong, S. Y.

doi:10.1016/0039-6028(85)90694-6

Cited by 44 publications

(6 citation statements)

References 11 publications

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“…This computational recipe has provided well converged geometries for the fully relaxed clean GaAs͑110͒ surface and the ECLS, which are in good agreement with the experimental results [19][20][21][22] and other previous calculations 2,5,23,24 and for their band structures.…”

Section: Computational Detailssupporting

confidence: 87%

Structural and electronic properties of Sb islands on GaAs (110)

Magri¹

1996

Journal of Vacuum Science &Amp; Technology B: Microelectronics and Nanometer Structures Processing, Measurement, and Phenomena

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We present the results of theoretical calculations of the electronic structure of the Sb/GaAs͑110͒ interface in the submonolayer coverage regime performed in the full ab initio self-consistent pseudopotential scheme. Different structural models for the edges of the extended Sb islands have been considered and their equilibrium geometry has been determined by total energy minimization.The single particle band structure shows interface states arising mainly from the incomplete bonding of the Sb adatoms at the terrace edge to the substrate, which fall within the optical gap. Distinct features are associated to different island terminations. The interface turns out to be metallic in all the considered cases with a partially occupied peak at the Fermi level. We have also studied the effect of including explicitly the on-site Hubbard electron-electron correlation in the calculation of the quasiparticle spectrum, obtaining the observed semiconducting interface when the Coulomb interaction parameter U is larger than 3 eV. The interface states within the optical band gap can be present also at higher coverages when some disorder exists, evidentiating a general mechanism for the Fermi level pinning at this interface.

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Section: Computational Detailssupporting

confidence: 87%

Structural and electronic properties of Sb islands on GaAs (110)

Magri¹

1996

Journal of Vacuum Science &Amp; Technology B: Microelectronics and Nanometer Structures Processing, Measurement, and Phenomena

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“…Among the surfaces of binary semiconductors, GaAs(110) has been studied the most, both experimentally [9][10][11][12][13][14][15] and theoretically [16][17][18][19][20][21][22][23][24]. It is now well established that the surface relaxation is mainly characterized by a bond-length-conserving rotation of the surface chains by a tilt angle of about 30° [9][10][11][16][17][18][19], with As shifted above the ideal (110) plane and Ga shifted towards the bulk.…”

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confidence: 99%

“…It is now well established that the surface relaxation is mainly characterized by a bond-length-conserving rotation of the surface chains by a tilt angle of about 30° [9][10][11][16][17][18][19], with As shifted above the ideal (110) plane and Ga shifted towards the bulk. In contrast to the detailed examinations of the structural and electronical properties, up to now only a few investigations have been made on the surface phonons of GaAs(llO).…”

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confidence: 99%

Ab initiocalculation of surface phonons in GaAs(110)

1993

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We have investigated the dynamics of the relaxed GaAs(llO) surface using an ab initio linearresponse approach in the framework of density-functional theory. The relaxation geometry was found by minimizing the total energy with the help of the Hellmann-Feynman forces. In terms of the electronic ground-state properties we have calculated the full phonon dispersion of GaAs(llO) along high symmetry lines of the surface Brillouin zone by means of a self-consistent first-order perturbation scheme without any adjustable parameters. Our results are in excellent agreement with all available experimental data.PACS numbers: 68.35.Ja, 71.10.+X, 81.60.CpThe last years have witnessed a substantial progress in studies of the vibrations in crystal surfaces. Inelastic He atom scattering and electron energy loss spectroscopy have reached such a stage of sophistication that surface phonon dispersion can be measured with high precision for a great variety of systems. The need for microscopic models which describe correctly not only the structural but also the dynamical properties of crystal surfaces has intensified theoretical investigations on this topic. A short summary of what has been done so far is given in [1], While model calculations can be used for a proper description of the force constants in the surfaces of ionic crystals, a self-consistent treatment of the electrons is necessary in metals and semiconductors. Up to now computationally demanding ab initio calculations of surface phonons have been done only for some metals [2-4] and elemental semiconductors [5]. In order to extend the self-consistent description to the surface dynamics of binary semiconductors, we have applied the densityfunctional linear-response approach proposed in [6,7] to GaAs(llO). The method used is different from all former surface calculations of this type. By treating the electronic response with the help of the one-particle Green's function, the advantages of frozen phonon calculations [2] and of the dielectric function approach [3][4][5] can be combined in one formalism. The method has been applied very successfully to the bulk dynamics of a large number of elemental and binary semiconductors [6] and to other materials [8]. Especially in the case of GaAs all of the details of the bulk phonon spectrum (not only in high symmetry directions) have been reproduced. Therefore we have a reliable basis for our surface phonon calculation.Among the surfaces of binary semiconductors, GaAs(110) has been studied the most, both experimentally [9-15] and theoretically [16][17][18][19][20][21][22][23][24]. It is now well established that the surface relaxation is mainly characterized by a bond-length-conserving rotation of the surface chains by a tilt angle of about 30° [9-11,16-19], with As shifted above the ideal (110) plane and Ga shifted towards the bulk. In contrast to the detailed examinations of the structural and electronical properties, up to now only a few investigations have been made on the surface phonons of GaAs(llO).On the experimental side inel...

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“…The relative displacement of the cation and the anion within the outermost layer defines a rotation angle ~o (see figure 14) which is generally believed to play a unique role in characterizing this reconstruction pattern. It is this parameter which has been the subject of many recent experimental investigations using ELEED (Tong et al 1984, Duke and Paton 1985, Puga et al 1985, high-energy ion channelling (Grossmann and Gibson 1984), and medium-energy ion-scattering (Smit et al 1985) measurements. However, there is usually quite a spread for the tilt angle predicted by different experimental techniques.…”

Section: (V) the (110) Surface Of Iii-v And Ii-vi Semiconductorsmentioning

confidence: 98%