Ab initio atomistic thermodynamics calculations of the initial deposition of epitaxial MgO film on GaAs(001)-β2(2 x 4)
- Ab initio atomistic thermodynamics calculations of the initial deposition of epitaxial MgO film on GaAs(001)-β2(2 x 4)
- 리즈키; 김형준; 최정혜; 이승철
- Issue Date
- Journal of applied physics
- VOL 113, NO 5, 053501-1-053501-5
- Ab initio calculations were performed to investigate the initial deposition of epitaxial MgO on GaAs(001)-β2(2 × 4). The differences between the chemical bonding of Mg-As and O-As were characterized by the adsorption energies of atomic O and Mg at several symmetrically distinct sites, and O bonding was substantially stronger than that of Mg. Thermodynamics were analyzed through the introduction of environmental chemical potentials simulating in situ growth conditions by the sputtering of a stoichiometric MgO target. A surface phase diagram was generated under Mg and O environments with constrained equilibrium, and the results explained the initial formation of an epitaxial MgO phase on GaAs(001)-β2(2 × 4).
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