# Computational study of structural and elastic properties of random Al(x)Ga(y)In(1 - x - y)N alloys.

@article{Lopuszynski2010ComputationalSO, title={Computational study of structural and elastic properties of random Al(x)Ga(y)In(1 - x - y)N alloys.}, author={Michal Lopuszynski and Jacek A. Majewski}, journal={Journal of physics. Condensed matter : an Institute of Physics journal}, year={2010}, volume={22 20}, pages={ 205801 } }

In this work we present a detailed computational study of the structural and elastic properties of cubic Al(x)Ga(y)In(1 - x - y)N alloys in the framework of the Keating valence force field model, for which we perform an accurate parametrization based on state-of-the-art density functional theory calculations. When analysing structural properties, we focus on the concentration dependence of the lattice constant, as well as on the distribution of the nearest and the next nearest neighbour…

## Figures, Tables, and Topics from this paper

## 8 Citations

Composition dependence of elastic constants in wurtzite AlGaInN alloys

- Materials Science, Physics
- 2012

In this paper, we analyze the dependence of elastic constants cij on composition for random wurtzite quaternary AlxGayIn1-x-yN alloy in the whole concentration range. The study takes as its starting…

Inapplicability of Martin transformation to elastic constants of zinc-blende and wurtzite group-III nitride alloys

- Materials Science
- 2015

The applicability of the Martin transformation [R. M. Martin, Phys. Rev. B 6, 4546 (1972)] to the elastic constants of wurtzite and zinc-blende group-III nitride alloys is examined using density…

Optimized valence force field model for the lattice properties of non-ideal III-nitride wurtzite materials

- Materials Science
- 2019

Fully analytic valence force field model for the elastic and inner elastic properties of diamond and zincblende crystals

- PhysicsPhysical Review B
- 2019

Using a valence force field model based on that introduced by Martin, we present three related methods through which we analytically determine valence force field parameters. The methods introduced…

Application of the bond valence method in the non-isovalent semiconductor alloy (GaN) 1-x (ZnO) x

- Materials Science, Physics
- 2016

This paper studies the bond valence method (BVM) and its application in the non-isovalent semiconductor alloy (GaN)1−x(ZnO)x. Particular attention is paid to the role of short-range order (SRO). The…

Atomistic analysis of piezoelectric potential fluctuations in zinc-blende InGaN/GaN quantum wells: A Stillinger-Weber potential based analysis

- Materials Science
- 2021

Title Atomistic analysis of piezoelectric potential fluctuations in zinc-blende InGaN/GaN quantum wells: A Stillinger-Weber potential based analysis Author(s) Sheerin, Thomas P.; Tanner, Daniel S.…

Raman spectroscopy of group-IV Ge$_{1-x}$Sn$_{x}$ alloys: theory and experiment

- Physics
- 2021

Daniel S. P. Tanner,1, 2, a) Sreyan Raha,3, a) Jessica Doherty,4, 5, 6 Subhajit Biswas,4, 5, 6 Justin D. Holmes,4, 5, 6 Eoin P. O’Reilly,5, 7 Achintya Singha,3 and Christopher A. Broderick5, 7, b)…

Ordering in ternary nitride semiconducting alloys

- Materials Science, Physics
- 2012

We present a thorough theoretical study of ordering phenomena in nitride ternary alloys ${\mathrm{Ga}}_{x}{\mathrm{In}}_{1\ensuremath{-}x}\mathrm{N}$,…

## References

SHOWING 1-10 OF 52 REFERENCES

Generalized Valence-Force-Field Model of (Ga,In)(N,P) Ternary Alloys

- Materials Science
- 2008

We present a generalized valence-force-field (VFF) model for the ternary III-V alloys (III=Ga, In and V=N, P) to predict the formation energies and atomic structures of ordered and disordered alloy…

Atomic distribution in In x Ga 1-x N single quantum wells studied by extended x-ray absorption fine structure

- Materials Science
- 2007

The anisotropy of the local structure around In atoms in high quality In{sub x}Ga{sub 1-x}N (x=0.145,0.20,0.275) single quantum wells (SQWs) was investigated by fluorescence extended x-ray absorption…

Elastic constants and related properties of tetrahedrally bonded BN, AlN, GaN, and InN.

- Materials Science, MedicinePhysical review. B, Condensed matter
- 1996

The results of first-principles full-potential linear muffin-tin orbital calculations of the elastic constants and related structural and electronic properties of BN, AlN, GaN, and InN in both the…

Limits and accuracy of valence force field models for InxGa1-xN alloys

- Physics
- 2001

Formation energies, equilibrium geometries, and elastic properties of ordered ${\mathrm{In}}_{x}{\mathrm{Ga}}_{1\ensuremath{-}x}\mathrm{N}$ structures have been calculated employing density funcional…

Statistical model of ternary group-III nitrides

- Physics
- 2004

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…

Molecular simulation study of miscibility of ternary and quaternary InGaAlN alloys

- Materials Science
- 2004

Molecular simulations are conducted to determine the limits of miscibility of a valence force field model for zinc-blende-structured In1−x−yGaxAlyN semiconductor alloys. The transition matrix Monte…

Ab initio molecular-dynamics simulation of the liquid-metal-amorphous-semiconductor transition in germanium.

- Materials Science, MedicinePhysical review. B, Condensed matter
- 1994

The simulation allows us to study in detail the changes in the structure-property relationship through the metal-semiconductor transition, and a detailed analysis of the local structural properties and their changes induced by an annealing process is reported.

Bond-length distribution in tetrahedral versus octahedral semiconductor alloys: The case of Ga 1 − x In x N

- Materials Science
- 1997

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…

Ab initio calculations of third-order elastic constants and related properties for selected semiconductors

- Physics
- 2007

We present theoretical studies for the third-order elastic constants ${C}_{ijk}$ in zinc-blende nitrides AlN, GaN, and InN. Our predictions for these compounds are based on detailed ab initio…

Ground-State Structure of Coherent Lattice-Mismatched Zinc-Blende A1-xBxC Semiconductor Alloys (x=0.25 and 0.75)

- Physics
- 2008

Using valence force-field and first-principles total-energy calculations, we investigate the relative stability of possible ground-state structures, famatinite, Q8, and Q16, proposed in previous…