1 research outputs found
First-principles prediction of structure, energetics, formation enthalpy, elastic constants, polarization, and piezoelectric constants of AlN, GaN, and InN: comparison of local and gradient-corrected density-functional theory
A number of diverse bulk properties of the zincblende and wurtzite III-V
nitrides AlN, GaN, and InN, are predicted from first principles within density
functional theory using the plane-wave ultrasoft pseudopotential method, within
both the LDA (local density) and GGA (generalized gradient) approximations to
the exchange-correlation functional. Besides structure and cohesion, we study
formation enthalpies (a key ingredient in predicting defect solubilities and
surface stability), spontaneous polarizations and piezoelectric constants
(central parameters for nanostructure modeling), and elastic constants. Our
study bears out the relative merits of the two density functional approaches in
describing diverse properties of the III-V nitrides (and of the parent species
N, Al, Ga, and In), and leads us to conclude that the GGA approximation,
associated with high-accuracy techniques such as multiprojector ultrasoft
pseudopotentials or modern all-electron methods, is to be preferred in the
study of III-V nitrides.Comment: RevTeX 6 pages, 12 tables, 0 figure