Accession Number : ADA289137

Title :   Modeling The Growth of Electronic Materials.

Descriptive Note : Final technical rept.,

Corporate Author : AUBURN UNIV AL DEPT OF PHYSICS

Personal Author(s) : Chen, AN-Ban

PDF Url : ADA289137

Report Date : DEC 1994

Pagination or Media Count : 17

Abstract : Through the DEPSCoR program, this grant (N00014-93-l-l 105) allowed Auburn University to acquire a dedicated workstation to simulate properties of semiconductors and their alloys. We have acquired a HP9000/735 workstation (named SOLID) with a sufficient speed, memory, storage, and graphic capability to perform realistic simulations. The biggest advantage of having this machine is that we are not constrained by the turn- around and CPU time imposed by a general-purpose supercomputer. Since the installation of this machine in January 1994, we have made progress in several directions. These include (1) obtaining criteria for convergence in molecular-dynamic (MD) simulations of disordered zincblende alloys, (2) obtaining accurate information about bond lengths and excess energies of disordered zincblende alloys, (3) achieving a reliable method for obtaining bulk alloy free energies and phase diagrams from finite-size Monte- Carlo (MC) simulations, and (4) establishing an effective iterative method for calculating the density matrix in an order-N algorithm. In the last step we have demonstrated the validity of the density matrix approach. Using this method, we do not need to diagonalize the one electron Hamiltonian. Thus the computing time is reduced from the N3 to N, where N is the number of atoms per unit cell used in the simulation. These studies have demonstrated the ability of SOLID for performing realistic MD and MC simulations. These results are being used to investigate a new class of III-V infrared materials and the wide-gap semiconductors SiC, GaN, AlN and their alloys.

Descriptors :   *MODELS, *MATERIALS, *GROWTH(GENERAL), *ELECTRONIC EQUIPMENT, *ALLOYS, SIMULATION, CELLS, ENERGY, ATOMS, SEMICONDUCTORS, MONTE CARLO METHOD, CHEMICAL BONDS, ELECTRONS, RELIABILITY, ALUMINUM, LENGTH, GRAPHICS, GALLIUM, GROUP III COMPOUNDS, GROUP IV COMPOUNDS, GROUP V COMPOUNDS, BONDING, SUPERCOMPUTERS, STORAGE, ITERATIONS, INFRARED OPTICAL MATERIALS, SILICON CARBIDES, NITRIDES, PHASE DIAGRAMS, HAMILTONIAN FUNCTIONS, MOLECULAR PROPERTIES.

Subject Categories : Inorganic Chemistry
      Electrical and Electronic Equipment
      Metallurgy and Metallography

Distribution Statement : APPROVED FOR PUBLIC RELEASE