First-principles calculation of the thermodynamics of In x Ga 1 − x N alloys: Effect of lattice vibrations

@article{Gan2006FirstprinciplesCO,
  title={First-principles calculation of the thermodynamics of In x Ga 1 − x N alloys: Effect of lattice vibrations},
  author={Chee Kwan Gan and Yuan Ping Feng and David J. Srolovitz},
  journal={Physical Review B},
  year={2006},
  volume={73},
  pages={235214}
}
The thermodynamics properties of the wurtzite and zinc-blende \InGaN alloys are calculated using first-principles density-functional calculations. Special quasi-random structures are used to describe the disordered alloys, for $x= 1/4, 1/2$, and 3/4. The effect of lattice vibrations on the phase diagram, commonly omitted from semiconductor alloy phase diagram calculations, are included through first-principles calculations of phonon spectra. Inclusion of lattice vibrations leads to a large… 
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References

SHOWING 1-10 OF 55 REFERENCES
The effect of lattice vibrations on substitutional alloy thermodynamics
A long-standing limitation of first-principles calculations of substitutional alloy phase diagrams is the difficulty in accounting for lattice vibrations. A survey of the theoretical and experimental
Theoretical study of alloy phase stability in the Cd-Mg system.
TLDR
It is found that, although the configurational free energy is the largest component of the total alloy free energy, nonconfigurational effects contribute significantly to thermodynamic properties, and hence appreciably affect the calculated Cd-Mg phase diagram.
First-principles theory of vibrational effects on the phase stability of Cu-Au compounds and alloys
The importance of vibrational effects on the phase stability of Cu-Au alloys is investigated via a combination of first-principles linear response calculations and a statistical mechanics cluster
Effects of configurational, positional and vibrational degrees of freedom on an alloy phase diagram: a Monte Carlo study of Ga1-xInxP
A large number of ab initio calculated total energies of different GaP/InP superlattices are used to fit a Born-Oppenheimer energy surface. Monte Carlo simulations are then performed on this surface,
Ab initio calculation of phonon dispersions in semiconductors.
TLDR
The density-functional linear-response approach to lattice-dynamical calculations in semiconductors is presented in full detail and real-space interatomic force constants for these materials are obtained, which are useful both for interpolating the dynamical matrices through the Brillouin zone, and as ingredients of approximate calculations for mixed systems such as alloys and microstructures.
Theoretical analysis of unstable two-phase region and microscopic structure in wurtzite and zinc-blende InGaN using modified valence force field model
A model to predict material characteristics of the InGaN ternary system, which is useful for blue and green light emitting and laser diodes, with respect to an unstable two-phase region in the phase
First-Principles Determination of the Soft Mode in Cubic ZrO 2
A direct approach to calculate the phonon dispersion using an ab initio force constant method is introduced. The phonon dispersion and structural instability of cubic ${\mathrm{ZrO}}_{2}$ are found
Statistical model of ternary group-III nitrides
We have derived a statistical model of zinc-blende ternary group-III nitrides, assuming the crystal lattice distortion due to lattice constant mismatch to make the major contribution to the free
First-principles calculations of gap bowing in In x Ga 1 − x N and In x Al 1 − x N alloys: Relation to structural and thermodynamic properties
First-principles pseudopotential plane-wave calculations are used to investigate the electronic, structural, and thermodynamic properties of cubic nitride alloys
First-principles computation of the vibrational entropy of ordered and disordered Pd 3 V
Experimental as well as theoretical work indicates that the relative stability of the ordered and the disordered states of a compound may be significantly affected by their difference in vibrational
...
...