DOI: 10.1063/1.3236533. Strain effects in group-III nitrides: Deformation potentials for AlN, GaN, and InN

Strain effects in group-III nitrides: Deformation potentials for AlN, GaN, and InN

10.1063/1.3236533

Crossref journal-article

AIP Publishing

Applied Physics Letters (317)

Abstract

A systematic density functional theory study of strain effects on the electronic band structure of the group-III nitrides (AlN, GaN, and InN) is presented. To overcome the deficiencies of the local-density and generalized gradient approximations the Heyd–Scuseria–Ernzerhof (HSE) hybrid functional is used. Cross checks for GaN demonstrate good agreement between HSE and exact-exchange based G0W0 calculations. We observe a pronounced nonlinear dependence of band-energy differences on strain. For realistic strain conditions in the linear regime around the experimental equilibrium volume a consistent and complete set of deformation potentials is derived.

Bibliography

Yan, Q., Rinke, P., Scheffler, M., & Van de Walle, C. G. (2009). Strain effects in group-III nitrides: Deformation potentials for AlN, GaN, and InN. Applied Physics Letters, 95(12).

Authors 4

Qimin Yan (first)
Patrick Rinke (additional)
Matthias Scheffler (additional)
Chris G. Van de Walle (additional)

References 30 Referenced 160

10.1126/science.281.5379.956 / Science (1998)
10.1063/1.117816 / Appl. Phys. Lett. (1996)
10.1038/nature04760 / Nature (London) (2006)
10.1063/1.1648134 / Appl. Phys. Lett. (2004)
10.1038/nmat1763 / Nature Mater. (2006)
10.1021/nn700320y / ACS Nano (2008)
10.1063/1.2785135 / Appl. Phys. Lett. (2007)
10.1063/1.3133359 / Appl. Phys. Lett. (2009)
10.1063/1.116606 / Appl. Phys. Lett. (1996)
10.1103/PhysRevB.52.R17028 / Phys. Rev. B (1995)
10.1063/1.117876 / Appl. Phys. Lett. (1996)
10.1063/1.2198086 / Appl. Phys. Lett. (2006)
10.1063/1.1600519 / J. Appl. Phys. (2003)
10.1063/1.369554 / J. Appl. Phys. (1999)
10.1063/1.118958 / Appl. Phys. Lett. (1997)
10.1063/1.119541 / Appl. Phys. Lett. (1997)
10.1103/PhysRevB.71.115207 / Phys. Rev. B (2005)
10.1063/1.1633681 / Appl. Phys. Lett. (2003)
10.1103/PhysRevB.54.2491 / Phys. Rev. B (1996)
10.1143/JJAP.35.L953 / Jpn. J. Appl. Phys., Part 2 (1996)
10.1103/PhysRevB.53.16310 / Phys. Rev. B (1996)
10.1063/1.1564060 / J. Chem. Phys. (2003)
10.1063/1.2204597 / J. Chem. Phys. (2006)
10.1103/PhysRevB.54.11169 / Phys. Rev. B (1996)
10.1103/PhysRevLett.77.3865 / Phys. Rev. Lett. (1996)
10.1103/PhysRevB.77.075202 / Phys. Rev. B (2008)
{'volume-title': 'Symmetry and Strain-Induced Effects in Semiconductors', 'year': '1974', 'key': '2023070222442156600_c27'} / Symmetry and Strain-Induced Effects in Semiconductors (1974)
10.1088/1367-2630/7/1/126 / New J. Phys. (2005)
10.1063/1.368739 / J. Appl. Phys. (1998)
{'key': '2023070222442156600_c30'}

Dates

Type	When
Created	15 years, 11 months ago (Sept. 25, 2009, 8:23 a.m.)
Deposited	2 years, 1 month ago (July 2, 2023, 6:44 p.m.)
Indexed	1 day, 13 hours ago (Aug. 23, 2025, 9:54 p.m.)
Issued	15 years, 11 months ago (Sept. 21, 2009)
Published	15 years, 11 months ago (Sept. 21, 2009)
Published Online	15 years, 11 months ago (Sept. 24, 2009)
Published Print	15 years, 11 months ago (Sept. 21, 2009)

Funders 0

None

BibTeX

@article{Yan_2009, title={Strain effects in group-III nitrides: Deformation potentials for AlN, GaN, and InN}, volume={95}, ISSN={1077-3118}, url={http://dx.doi.org/10.1063/1.3236533}, DOI={10.1063/1.3236533}, number={12}, journal={Applied Physics Letters}, publisher={AIP Publishing}, author={Yan, Qimin and Rinke, Patrick and Scheffler, Matthias and Van de Walle, Chris G.}, year={2009}, month=sep }

JSON

{
  "indexed": {
    "date-parts": [
      [
        2025,
        8,
        24
      ]
    ],
    "date-time": "2025-08-24T01:54:09Z",
    "timestamp": 1756000449983,
    "version": "3.41.2"
  },
  "reference-count": 30,
  "publisher": "AIP Publishing",
  "issue": "12",
  "content-domain": {
    "domain": [
      "pubs.aip.org"
    ],
    "crossmark-restriction": true
  },
  "published-print": {
    "date-parts": [
      [
        2009,
        9,
        21
      ]
    ]
  },
  "abstract": "<jats:p>A systematic density functional theory study of strain effects on the electronic band structure of the group-III nitrides (AlN, GaN, and InN) is presented. To overcome the deficiencies of the local-density and generalized gradient approximations the Heyd\u2013Scuseria\u2013Ernzerhof (HSE) hybrid functional is used. Cross checks for GaN demonstrate good agreement between HSE and exact-exchange based G0W0 calculations. We observe a pronounced nonlinear dependence of band-energy differences on strain. For realistic strain conditions in the linear regime around the experimental equilibrium volume a consistent and complete set of deformation potentials is derived.</jats:p>",
  "DOI": "10.1063/1.3236533",
  "type": "journal-article",
  "created": {
    "date-parts": [
      [
        2009,
        9,
        25
      ]
    ],
    "date-time": "2009-09-25T12:23:11Z",
    "timestamp": 1253881391000
  },
  "update-policy": "https://doi.org/10.1063/aip-crossmark-policy-page",
  "source": "Crossref",
  "is-referenced-by-count": 160,
  "title": "Strain effects in group-III nitrides: Deformation potentials for AlN, GaN, and InN",
  "prefix": "10.1063",
  "volume": "95",
  "author": [
    {
      "given": "Qimin",
      "family": "Yan",
      "sequence": "first",
      "affiliation": [
        {
          "name": "University of California 1 Department of Materials, , Santa Barbara, California 93106-5050, USA"
        }
      ]
    },
    {
      "given": "Patrick",
      "family": "Rinke",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "University of California 1 Department of Materials, , Santa Barbara, California 93106-5050, USA"
        }
      ]
    },
    {
      "given": "Matthias",
      "family": "Scheffler",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "University of California 1 Department of Materials, , Santa Barbara, California 93106-5050, USA"
        },
        {
          "name": "Fritz-Haber-Institut der Max-Planck-Gesellschaft 2 , Faradayweg 4-6, D-14195 Berlin, Germany"
        }
      ]
    },
    {
      "given": "Chris G.",
      "family": "Van de Walle",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "University of California 1 Department of Materials, , Santa Barbara, California 93106-5050, USA"
        }
      ]
    }
  ],
  "member": "317",
  "published-online": {
    "date-parts": [
      [
        2009,
        9,
        24
      ]
    ]
  },
  "reference": [
    {
      "key": "2023070222442156600_c1",
      "doi-asserted-by": "publisher",
      "first-page": "956",
      "DOI": "10.1126/science.281.5379.956",
      "volume": "281",
      "year": "1998",
      "journal-title": "Science"
    },
    {
      "key": "2023070222442156600_c2",
      "doi-asserted-by": "publisher",
      "first-page": "4056",
      "DOI": "10.1063/1.117816",
      "volume": "69",
      "year": "1996",
      "journal-title": "Appl. Phys. Lett."
    },
    {
      "key": "2023070222442156600_c3",
      "doi-asserted-by": "publisher",
      "first-page": "325",
      "DOI": "10.1038/nature04760",
      "volume": "441",
      "year": "2006",
      "journal-title": "Nature (London)"
    },
    {
      "key": "2023070222442156600_c4",
      "doi-asserted-by": "publisher",
      "first-page": "1123",
      "DOI": "10.1063/1.1648134",
      "volume": "84",
      "year": "2004",
      "journal-title": "Appl. Phys. Lett."
    },
    {
      "key": "2023070222442156600_c5",
      "doi-asserted-by": "publisher",
      "first-page": "887",
      "DOI": "10.1038/nmat1763",
      "volume": "5",
      "year": "2006",
      "journal-title": "Nature Mater."
    },
    {
      "key": "2023070222442156600_c6",
      "doi-asserted-by": "publisher",
      "first-page": "637",
      "DOI": "10.1021/nn700320y",
      "volume": "2",
      "year": "2008",
      "journal-title": "ACS Nano"
    },
    {
      "key": "2023070222442156600_c7",
      "doi-asserted-by": "publisher",
      "first-page": "141101",
      "DOI": "10.1063/1.2785135",
      "volume": "91",
      "year": "2007",
      "journal-title": "Appl. Phys. Lett."
    },
    {
      "key": "2023070222442156600_c8",
      "doi-asserted-by": "publisher",
      "first-page": "191109",
      "DOI": "10.1063/1.3133359",
      "volume": "94",
      "year": "2009",
      "journal-title": "Appl. Phys. Lett."
    },
    {
      "key": "2023070222442156600_c9",
      "doi-asserted-by": "publisher",
      "first-page": "2784",
      "DOI": "10.1063/1.116606",
      "volume": "68",
      "year": "1996",
      "journal-title": "Appl. Phys. Lett."
    },
    {
      "key": "2023070222442156600_c10",
      "doi-asserted-by": "publisher",
      "first-page": "R17028",
      "DOI": "10.1103/PhysRevB.52.R17028",
      "volume": "52",
      "year": "1995",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "2023070222442156600_c11",
      "doi-asserted-by": "publisher",
      "first-page": "740",
      "DOI": "10.1063/1.117876",
      "volume": "69",
      "year": "1996",
      "journal-title": "Appl. Phys. Lett."
    },
    {
      "key": "2023070222442156600_c12",
      "doi-asserted-by": "publisher",
      "first-page": "161920",
      "DOI": "10.1063/1.2198086",
      "volume": "88",
      "year": "2006",
      "journal-title": "Appl. Phys. Lett."
    },
    {
      "key": "2023070222442156600_c13",
      "doi-asserted-by": "publisher",
      "first-page": "3675",
      "DOI": "10.1063/1.1600519",
      "volume": "94",
      "year": "2003",
      "journal-title": "J. Appl. Phys."
    },
    {
      "key": "2023070222442156600_c14",
      "doi-asserted-by": "publisher",
      "first-page": "2385",
      "DOI": "10.1063/1.369554",
      "volume": "85",
      "year": "1999",
      "journal-title": "J. Appl. Phys."
    },
    {
      "key": "2023070222442156600_c15",
      "doi-asserted-by": "publisher",
      "first-page": "2085",
      "DOI": "10.1063/1.118958",
      "volume": "70",
      "year": "1997",
      "journal-title": "Appl. Phys. Lett."
    },
    {
      "key": "2023070222442156600_c16",
      "doi-asserted-by": "publisher",
      "first-page": "374",
      "DOI": "10.1063/1.119541",
      "volume": "71",
      "year": "1997",
      "journal-title": "Appl. Phys. Lett."
    },
    {
      "key": "2023070222442156600_c17",
      "doi-asserted-by": "publisher",
      "first-page": "115207",
      "DOI": "10.1103/PhysRevB.71.115207",
      "volume": "71",
      "year": "2005",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "2023070222442156600_c18",
      "doi-asserted-by": "publisher",
      "first-page": "4963",
      "DOI": "10.1063/1.1633681",
      "volume": "83",
      "year": "2003",
      "journal-title": "Appl. Phys. Lett."
    },
    {
      "key": "2023070222442156600_c19",
      "doi-asserted-by": "publisher",
      "first-page": "2491",
      "DOI": "10.1103/PhysRevB.54.2491",
      "volume": "54",
      "year": "1996",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "2023070222442156600_c20",
      "doi-asserted-by": "publisher",
      "first-page": "L953",
      "DOI": "10.1143/JJAP.35.L953",
      "volume": "35",
      "year": "1996",
      "journal-title": "Jpn. J. Appl. Phys., Part 2"
    },
    {
      "key": "2023070222442156600_c21",
      "doi-asserted-by": "publisher",
      "first-page": "16310",
      "DOI": "10.1103/PhysRevB.53.16310",
      "volume": "53",
      "year": "1996",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "2023070222442156600_c22",
      "doi-asserted-by": "publisher",
      "first-page": "8207",
      "DOI": "10.1063/1.1564060",
      "volume": "118",
      "year": "2003",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2023070222442156600_c23",
      "doi-asserted-by": "publisher",
      "first-page": "219906",
      "DOI": "10.1063/1.2204597",
      "volume": "124",
      "year": "2006",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2023070222442156600_c24",
      "doi-asserted-by": "publisher",
      "first-page": "11169",
      "DOI": "10.1103/PhysRevB.54.11169",
      "volume": "54",
      "year": "1996",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "2023070222442156600_c25",
      "doi-asserted-by": "publisher",
      "first-page": "3865",
      "DOI": "10.1103/PhysRevLett.77.3865",
      "volume": "77",
      "year": "1996",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "2023070222442156600_c26",
      "doi-asserted-by": "publisher",
      "first-page": "075202",
      "DOI": "10.1103/PhysRevB.77.075202",
      "volume": "77",
      "year": "2008",
      "journal-title": "Phys. Rev. B"
    },
    {
      "volume-title": "Symmetry and Strain-Induced Effects in Semiconductors",
      "year": "1974",
      "key": "2023070222442156600_c27"
    },
    {
      "key": "2023070222442156600_c28",
      "doi-asserted-by": "publisher",
      "first-page": "126",
      "DOI": "10.1088/1367-2630/7/1/126",
      "volume": "7",
      "year": "2005",
      "journal-title": "New J. Phys."
    },
    {
      "key": "2023070222442156600_c29",
      "doi-asserted-by": "publisher",
      "first-page": "4951",
      "DOI": "10.1063/1.368739",
      "volume": "84",
      "year": "1998",
      "journal-title": "J. Appl. Phys."
    },
    {
      "key": "2023070222442156600_c30"
    }
  ],
  "container-title": "Applied Physics Letters",
  "original-title": [],
  "language": "en",
  "link": [
    {
      "URL": "https://pubs.aip.org/aip/apl/article-pdf/doi/10.1063/1.3236533/14418277/121111_1_online.pdf",
      "content-type": "application/pdf",
      "content-version": "vor",
      "intended-application": "syndication"
    },
    {
      "URL": "https://pubs.aip.org/aip/apl/article-pdf/doi/10.1063/1.3236533/14418277/121111_1_online.pdf",
      "content-type": "unspecified",
      "content-version": "vor",
      "intended-application": "similarity-checking"
    }
  ],
  "deposited": {
    "date-parts": [
      [
        2023,
        7,
        2
      ]
    ],
    "date-time": "2023-07-02T22:44:31Z",
    "timestamp": 1688337871000
  },
  "score": 1,
  "resource": {
    "primary": {
      "URL": "https://pubs.aip.org/apl/article/95/12/121111/337603/Strain-effects-in-group-III-nitrides-Deformation"
    }
  },
  "subtitle": [],
  "short-title": [],
  "issued": {
    "date-parts": [
      [
        2009,
        9,
        21
      ]
    ]
  },
  "references-count": 30,
  "journal-issue": {
    "issue": "12",
    "published-print": {
      "date-parts": [
        [
          2009,
          9,
          21
        ]
      ]
    }
  },
  "URL": "http://dx.doi.org/10.1063/1.3236533",
  "relation": {},
  "ISSN": [
    "0003-6951",
    "1077-3118"
  ],
  "subject": [],
  "published-other": {
    "date-parts": [
      [
        2009,
        9,
        21
      ]
    ]
  },
  "published": {
    "date-parts": [
      [
        2009,
        9,
        21
      ]
    ]
  },
  "article-number": "121111"
}