× Updated! Potentials that share interactions are now listed as related models.
 
Citation: R.S. Elliott, and A. Akerson (2015), "Efficient "universal" shifted Lennard-Jones model for all KIM API supported species".

Notes: This is the Ga interaction from the "Universal" parameterization for the openKIM LennardJones612 model driver.The parameterization uses a shifted cutoff so that all interactions have a continuous energy function at the cutoff radius. This model was automatically fit using Lorentz-Berthelotmixing rules. It reproduces the dimer equilibrium separation (covalent radii) and the bond dissociation energies. It has not been fitted to other physical properties and its ability to model structures other than dimers is unknown. See the README and params files on the KIM model page for more details.

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Notes: Listing found at https://openkim.org.
Link(s):
 
Citation: D.A. Murdick, X.W. Zhou, H.N.G. Wadley, D. Nguyen-Manh, R. Drautz, and D.G. Pettifor (2006), "Analytic bond-order potential for the gallium arsenide system", Physical Review B, 73(4), 045206. DOI: 10.1103/physrevb.73.045206.
Abstract: An analytic, bond-order potential (BOP) is proposed and parametrized for the gallium arsenide system. The potential addresses primary (σ) and secondary (π) bonding and the valence-dependent character of heteroatomic bonding, and it can be combined with an electron counting potential to address the distribution of electrons on the GaAs surface. The potential was derived from a tight-binding description of covalent bonding by retaining the first two levels of an expanded Green’s function for the σ and π bond-order terms. Predictions using the potential were compared with independent estimates for the structures and binding energy of small clusters (dimers, trimers, and tetramers) and for various bulk lattices with coordinations varying from 4 to 12. The structure and energies of simple point defects and melting transitions were also investigated. The relative stabilities of the (001) surface reconstructions of GaAs were well predicted, especially under high-arsenic-overpressure conditions. The structural and binding energy trends of this GaAs BOP generally match experimental observations and ab initio calculations.

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Notes: This file was taken from the August 22, 2018 LAMMPS distribution and listed as having been created by X.W. Zhou (Sandia)
File(s):
Citation: K. Albe, K. Nordlund, J. Nord, and A. Kuronen (2002), "Modeling of compound semiconductors: Analytical bond-order potential for Ga, As, and GaAs", Physical Review B, 66(3), 035205. DOI: 10.1103/physrevb.66.035205.
Abstract: An analytical bond-order potential for GaAs is presented, that allows one to model a wide range of properties of GaAs compound structures, as well as the pure phases of gallium and arsenide, including nonequilibrium configurations. The functional form is based on the bond-order scheme as devised by Abell-Tersoff and Brenner, while a systematic fitting scheme starting from the Pauling relation is used for determining all adjustable parameters. Reference data were taken from experiments if available, or computed by self-consistent total-energy calculations within the local density-functional theory otherwise. For fitting the parameters, only structural data of the metallic phases of gallium and arsenide as well as those of different GaAs phases were used. A number of tests on point defect properties, surface properties, and melting behavior have been performed afterward in order to validate the accuracy and transferability of the potential model, but were not part of the fitting procedure. While point defect properties and surfaces with low As content are found to be in good agreement with literature data, the description of As-rich surface reconstructions is not satisfactory. In the case of molten GaAs we find support for a structural model based on experiment that indicates a polymerized arsenic phase in the melt.

LAMMPS pair_style tersoff (2002--Albe-K--Ga-As--LAMMPS--ipr1)
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Notes: This file was created and verified by Lucas Hale. The parameter values are identical to the ones in the parameter file used by openKIM model MO_799020228312_001.
File(s):
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Notes: Listing found at https://openkim.org. Does not include the modified repulsive potential for high-energy collison from the appendix.
Link(s):
 
Citation: E.C. Do, Y.-H. Shin, and B.-J. Lee (2009), "Atomistic modeling of III-V nitrides: modified embedded-atom method interatomic potentials for GaN, InN and Ga1-xInxN", Journal of Physics: Condensed Matter, 21(32), 325801. DOI: 10.1088/0953-8984/21/32/325801.
Abstract: Modified embedded-atom method (MEAM) interatomic potentials for the Ga-N and In-N binary and Ga-In-N ternary systems have been developed based on the previously developed potentials for Ga, In and N. The potentials can describe various physical properties (structural, elastic and defect properties) of both zinc-blende and wurtzite-type GaN and InN as well as those of constituent elements, in good agreement with experimental data or high-level calculations. The potential can also describe the structural behavior of Ga1-xInxN ternary nitrides reasonably well. The applicability of the potentials to atomistic investigations of atomic/nanoscale structural evolution in Ga1-xInxN multi-component nitrides during the deposition of constituent element atoms is discussed.

LAMMPS pair_style meam (2009--Do-E-C--Ga-In--LAMMPS--ipr1)
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Notes: These files are based on files obtained from http://cmse.postech.ac.kr/home_2nnmeam.
File(s):
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Notes: Listing found at https://openkim.org.
Link(s):
 
Citation: X.W. Zhou, R.E. Jones, and K. Chu (2017), "Polymorphic improvement of Stillinger-Weber potential for InGaN", Journal of Applied Physics, 122(23), 235703. DOI: 10.1063/1.5001339.
Abstract: A Stillinger-Weber potential is computationally very efficient for molecular dynamics simulations. Despite its simple mathematical form, the Stillinger-Weber potential can be easily parameterized to ensure that crystal structures with tetrahedral bond angles (e.g., diamond-cubic, zinc-blende, and wurtzite) are stable and have the lowest energy. As a result, the Stillinger-Weber potential has been widely used to study a variety of semiconductor elements and alloys. When studying an A-B binary system, however, the Stillinger-Weber potential is associated with two major drawbacks. First, it significantly overestimates the elastic constants of elements A and B, limiting its use for systems involving both compounds and elements (e.g., an A/AB multilayer). Second, it prescribes equal energy for zinc-blende and wurtzite crystals, limiting its use for compounds with large stacking fault energies. Here, we utilize the polymorphic potential style recently implemented in LAMMPS to develop a modified Stillinger-Weber potential for InGaN that overcomes these two problems.

LAMMPS pair_style polymorphic (2017--Zhou-X-W--In-Ga-N--LAMMPS--ipr1)
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Notes: This file was provided by Xiaowang Zhou (Sandia) on 16 August 2019.
File(s):
Citation: E.C. Do, Y.-H. Shin, and B.-J. Lee (2009), "Atomistic modeling of III-V nitrides: modified embedded-atom method interatomic potentials for GaN, InN and Ga1-xInxN", Journal of Physics: Condensed Matter, 21(32), 325801. DOI: 10.1088/0953-8984/21/32/325801.
Abstract: Modified embedded-atom method (MEAM) interatomic potentials for the Ga-N and In-N binary and Ga-In-N ternary systems have been developed based on the previously developed potentials for Ga, In and N. The potentials can describe various physical properties (structural, elastic and defect properties) of both zinc-blende and wurtzite-type GaN and InN as well as those of constituent elements, in good agreement with experimental data or high-level calculations. The potential can also describe the structural behavior of Ga1-xInxN ternary nitrides reasonably well. The applicability of the potentials to atomistic investigations of atomic/nanoscale structural evolution in Ga1-xInxN multi-component nitrides during the deposition of constituent element atoms is discussed.

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Notes: These potential files were obtained from http://cmse.postech.ac.kr/home_2nnmeam, accessed Dec 11, 2020.
File(s):
See Computed Properties
Notes: Listing found at https://openkim.org.
Link(s):
 
Citation: E.C. Do, Y.-H. Shin, and B.-J. Lee (2009), "Atomistic modeling of III-V nitrides: modified embedded-atom method interatomic potentials for GaN, InN and Ga1-xInxN", Journal of Physics: Condensed Matter, 21(32), 325801. DOI: 10.1088/0953-8984/21/32/325801.
Abstract: Modified embedded-atom method (MEAM) interatomic potentials for the Ga-N and In-N binary and Ga-In-N ternary systems have been developed based on the previously developed potentials for Ga, In and N. The potentials can describe various physical properties (structural, elastic and defect properties) of both zinc-blende and wurtzite-type GaN and InN as well as those of constituent elements, in good agreement with experimental data or high-level calculations. The potential can also describe the structural behavior of Ga1-xInxN ternary nitrides reasonably well. The applicability of the potentials to atomistic investigations of atomic/nanoscale structural evolution in Ga1-xInxN multi-component nitrides during the deposition of constituent element atoms is discussed.

LAMMPS pair_style meam (2009--Do-E-C--Ga-N--LAMMPS--ipr1)
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Notes: These files are based on files obtained from http://cmse.postech.ac.kr/home_2nnmeam.
File(s):
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Notes: Listing found at https://openkim.org.
Link(s):
Citation: A. Béré, and A. Serra (2006), "On the atomic structures, mobility and interactions of extended defects in GaN: dislocations, tilt and twin boundaries", Philosophical Magazine, 86(15), 2159-2192. DOI: 10.1080/14786430600640486.
Abstract: Results obtained by atomic computer simulation based on an adapted Stillinger–Weber (SW) potential concerning the structure and relative stability of lattice dislocations, tilt and twin boundaries in GaN are discussed. The method used for the search and description of all possible atomic configurations depends on the crystallographic structure; consequently it is of general application and the results are transferable to the wurtzite binary compounds. On the contrary, the relaxed structures and their relative energetic stability are potential dependent. The results presented here correspond to a GaN model described by a pair potential. Whenever it has been possible our results have been compared with experiments or with ab initio calculations. We present the core shape and energy of a and c crystal dislocations of both edge and screw character; [0001] tilt boundaries of misorientation angles from 9.3° (corresponding to Σ37) to θ = 44.8° (corresponding to Σ43) and (10-1n) twin boundaries (n = 1, 2, 3) [1, 2, 3, 4]. The atomic structures of the tilt boundaries can be described in terms of the three stable structures of the prism a-edge dislocation core. The (10-13) twin boundary is entirely described by 6-coordinated channels whereas the other twin boundaries present more complex structural units.

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Notes: This file was taken from the August 22, 2018 LAMMPS distribution.
File(s):
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Notes: Listing found at https://openkim.org. This KIM potential corresponds to the GaN.sw distributed with the LAMMPS package, but the parameter file format is different.
Link(s):
Citation: J. Nord, K. Albe, P. Erhart, and K. Nordlund (2003), "Modelling of compound semiconductors: analytical bond-order potential for gallium, nitrogen and gallium nitride", Journal of Physics: Condensed Matter, 15(32), 5649-5662. DOI: 10.1088/0953-8984/15/32/324.
Abstract: An analytical bond-order potential for GaN is presented that describes a wide range of structural properties of GaN as well as bonding and structure of the pure constituents. For the systematic fit of the potential parameters reference data are taken from total-energy calculations within the density functional theory if not available from experiments. Although long-range interactions are not explicitly included in the potential, the present model provides a good fit to different structural geometries including defects and high-pressure phases of GaN.

LAMMPS pair_style tersoff (2003--Nord-J--Ga-N--LAMMPS--ipr1)
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Notes: This file was created and verified by Lucas Hale. The parameter values are comparable to those in the GaN.tersoff file in the August 22, 2018 LAMMPS distribution with this file using higher precision for the derived parameters. The parameter values are identical to the ones in the parameter file used by openKIM model MO_612061685362_001.
File(s):
See Computed Properties
Notes: Listing found at https://openkim.org. This KIM potential is based on a parameter file with identical parameter values as 2003--Nord-J--Ga-N--LAMMPS--ipr1.
Link(s):
Date Created: October 5, 2010 | Last updated: June 09, 2022