ORCID Profile
0000-0001-5525-3003
Current Organisations
University of Colorado at Boulder
,
Tel Aviv University
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Publisher: IOP Publishing
Date: 29-06-2009
DOI: 10.1088/0953-8984/21/29/295402
Abstract: Epitaxial growth of semiconductor alloys onto a fixed substrate has become the method of choice to make high quality crystals. In the coherent epitaxial growth, the lattice mismatch between the alloy film and the substrate induces a particular form of strain, adding a strain energy term into the free energy of the alloy system. Such epitaxial strain energy can alter the thermodynamics of the alloy, leading to a different phase diagram and different atomic microstructures. In this paper, we present a general-purpose mixed-basis cluster expansion method to describe the thermodynamics of an epitaxial alloy, where the formation energy of a structure is expressed in terms of pair and many-body interactions. With a finite number of first-principles calculation inputs, our method can predict the energies of various atomic structures with an accuracy comparable to that of first-principles calculations themselves. Epitaxial (In, Ga)N zinc-blende alloy grown on GaN(001) substrate is taken as an ex le to demonstrate the details of the method. Two (210) superlattice structures, (InN)(2)/(GaN)(2) (at x = 0.50) and (InN)(4)/(GaN)(1) (at x = 0.80), are identified as the ground state structures, in contrast to the phase-separation behavior of the bulk alloy.
Publisher: American Physical Society (APS)
Date: 15-07-2010
Publisher: American Physical Society (APS)
Date: 10-2007
Publisher: American Physical Society (APS)
Date: 17-02-2015
Publisher: American Physical Society (APS)
Date: 18-11-2008
Publisher: AIP Publishing
Date: 24-08-2009
DOI: 10.1063/1.3200234
Abstract: Coherently strained In0.5Ga0.5N on GaN and CaO substrates are theoretically predicted to show stable ordering in the chalcopyrite structure, as is Ga2AsSb on GaAs and InP substrates. Depending on the substrate and the film concentration, we predict a spontaneous rotation of the stablest chalcopyrite film axis from perpendicular to parallel to the (001) substrate.
Publisher: American Physical Society (APS)
Date: 05-2008
No related grants have been discovered for ALEXANDER ZUNGER.