Temperature and composition dependence of short-range order and entropy, and statistics of bond length: the semiconductor alloy (GaN)(1-x)(ZnO)(x).

  title={Temperature and composition dependence of short-range order and entropy, and statistics of bond length: the semiconductor alloy (GaN)(1-x)(ZnO)(x).},
  author={Jian Liu and Luana Sucupira Pedroza and Carissa Misch and Maria Victoria Fernandez-Serra and Philip B. Allen},
  journal={Journal of physics. Condensed matter : an Institute of Physics journal},
  volume={26 27},
  • Jian Liu, L. Pedroza, +2 authors P. B. Allen
  • Published 31 December 2013
  • Materials Science, Chemistry, Physics, Medicine
  • Journal of physics. Condensed matter : an Institute of Physics journal
We present total energy and force calculations for the (GaN)1-x(ZnO)x alloy. Site-occupancy configurations are generated from Monte Carlo (MC) simulations, on the basis of a cluster expansion model proposed in a previous study. Local atomic coordinate relaxations of surprisingly large magnitude are found via density-functional calculations using a 432-atom periodic supercell, for three representative configurations at x = 0.5. These are used to generate bond-length distributions. The… 
2 Citations
Photoinduced Water Oxidation at the Aqueous GaN (101̅0) Interface: Deprotonation Kinetics of the First Proton-Coupled Electron-Transfer Step
Photoelectrochemical water splitting plays a key role in a promising path to the carbon-neutral generation of solar fuels. Wurzite GaN and its alloys (e.g., GaN/ZnO and InGaN) are demonstrated
A single crystal neutron diffraction study on mixed crystal $$\hbox {(K)}_{0.25}(\hbox {NH}_{4})_{0.75}\hbox {H}_{2}\hbox {PO}_{4}$$(K)0.25(NH4)0.75H2PO4: tuning of short strong hydrogen bonds by ionic interactions
One of the most intriguing facts about hydrogen bonds is that bonds formed between the same couple of donor and acceptor atoms can have large variation in the geometry as well as energies; this is


Density functional theory for disordered alloys with short-range order: Systematic inclusion of charge-correlation effects
For many years, density-functional-based calculations for the total energies of substitutionally disordered alloys have been based upon the Korringa-Kohn-Rostoker coherent-potential approximation
Bond-length distribution in tetrahedral versus octahedral semiconductor alloys: The case of Ga 1 − x In x N
Large ({approx}1000atoms) supercell valence force-field simulations are used to investigate the nearest-neighbor bond-length distribution in relaxed tetrahedral (zinc blende and wurtzite) and
Distribution of cations in wurtzitic InxGa1-xN and InxAl1-xN alloys: Consequences for energetics and quasiparticle electronic structures
The ternary, isostructural, wurtzite-derived group-III mononitride alloys InxGa1-xN andInxAl1-xN are reexamined within a cluster expansion approach. Using density functional theory together with the
Bridging the gap between atomic microstructure and electronic properties of alloys: The case of (In,Ga)N
The atomic microstructure of alloys is rarely perfectly random, instead exhibiting differently shaped precipitates, clusters, zigzag chains, etc. While it is expected that such microstructural
Density-functional theory for random alloys: Total energy within the coherent-potential approximation.
A density-functional--based theory is developed for calculation of the total energy and pressure of random substitutional alloys within the Korringa-Kohn-Rostoker coherent-potential approximation and it is found that the variation is almost linear and that it deviates from Vegard's rule.
Self-driven lattice-model Monte Carlo simulations of alloy thermodynamic properties and phase diagrams
Monte Carlo (MC) simulations of lattice models are a widely used way to compute thermodynamic properties of substitutional alloys. A limitation to their more widespread use is the difficulty of
Phase diagram, structure, and electronic properties of (Ga1-xZnx)(N1-xOx) solid solution
We construct an accurate cluster expansion for the (Ga${}_{1\ensuremath{-}x}$Zn${}_{x}$)(N${}_{1\ensuremath{-}x}$O${}_{x}$) solid solution, based on density functional theory (DFT). The subsequent
Thermodynamics of type A1−xBxC1−yDy III–V quaternary solid solutions
Abstract An improved theory based on the pair approximation is given for the thermodynamic properties of type A 1− x B x C 1− y D y III–V quaternary solid solutions. The theory takes into account the
The SIESTA method for ab initio order-N materials simulation
We have developed and implemented a selfconsistent density functional method using standard norm-conserving pseudopotentials and a flexible, numerical linear combination of atomic orbitals basis set,
Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)]
For the molecules Be2, F2, and P2 of Table I, the unrestricted Hartree-Fock solution breaks the singlet spin symmetry, even though the density-functional solutions do not. For these broken-symmetry