DOI: 10.1098/rsta.1995.0008. Computational studies of hydrogen-related complexes in semiconductors

Computational studies of hydrogen-related complexes in semiconductors

10.1098/rsta.1995.0008

Crossref journal-article

The Royal Society

Philosophical Transactions of the Royal Society of London. Series A: Physical and Engineering Sciences (175)

Abstract

The two main computational techniques to calculate the microscopic electronic structure of localized defects in solids are reviewed. Cluster calculations using the Hartree-Fock method as well as density-functional methods have been widely used to determine the equilibrium structure of hydrogen and hydrogen-related complexes in semiconductors. Results for the structure of both acceptor-hydrogen and donor-hydrogen pairs in silicon obtained by various methods and at different levels of approximations are discussed. Comparisons are made among the calculated vibrational frequencies of hydrogen in these passivation complexes. The spin density distribution for bond-centred hydrogen or muonium in diamond is investigated. Owing to the light masses of the proton and the muon it is necessary to average the computed hyperfme parameters over the finite extension of the ground-state wave function.

Bibliography

Computational studies of hydrogen-related complexes in semiconductors. (1995). Philosophical Transactions of the Royal Society of London. Series A: Physical and Engineering Sciences, 350(1693), 203â214.

Authors 0

None

References 10 Referenced 5

Dates

Type	When
Created	18 years, 8 months ago (Dec. 18, 2006, 2:53 p.m.)
Deposited	4 years, 6 months ago (Feb. 20, 2021, 4:12 p.m.)
Indexed	3 years, 4 months ago (April 4, 2022, 1:34 a.m.)
Issued	30 years, 6 months ago (Feb. 15, 1995)
Published	30 years, 6 months ago (Feb. 15, 1995)
Published Online	28 years, 8 months ago (Jan. 1, 1997)
Published Print	30 years, 6 months ago (Feb. 15, 1995)

Funders 0

None

BibTeX

@article{1995, volume={350}, ISSN={2054-0299}, url={http://dx.doi.org/10.1098/rsta.1995.0008}, DOI={10.1098/rsta.1995.0008}, number={1693}, journal={Philosophical Transactions of the Royal Society of London. Series A: Physical and Engineering Sciences}, publisher={The Royal Society}, year={1995}, month=feb, pages={203–214} }

JSON

{
  "indexed": {
    "date-parts": [
      [
        2022,
        4,
        4
      ]
    ],
    "date-time": "2022-04-04T05:34:01Z",
    "timestamp": 1649050441153
  },
  "reference-count": 10,
  "publisher": "The Royal Society",
  "issue": "1693",
  "license": [
    {
      "start": {
        "date-parts": [
          [
            1995,
            2,
            15
          ]
        ],
        "date-time": "1995-02-15T00:00:00Z",
        "timestamp": 792806400000
      },
      "content-version": "tdm",
      "delay-in-days": 0,
      "URL": "https://royalsociety.org/journals/ethics-policies/data-sharing-mining/"
    }
  ],
  "content-domain": {
    "domain": [],
    "crossmark-restriction": false
  },
  "published-print": {
    "date-parts": [
      [
        1995,
        2,
        15
      ]
    ]
  },
  "abstract": "<jats:p>The two main computational techniques to calculate the microscopic electronic structure of localized defects in solids are reviewed. Cluster calculations using the Hartree-Fock method as well as density-functional methods have been widely used to determine the equilibrium structure of hydrogen and hydrogen-related complexes in semiconductors. Results for the structure of both acceptor-hydrogen and donor-hydrogen pairs in silicon obtained by various methods and at different levels of approximations are discussed. Comparisons are made among the cal\u00adculated vibrational frequencies of hydrogen in these passivation complexes. The spin density distribution for bond-centred hydrogen or muonium in diamond is investigated. Owing to the light masses of the proton and the muon it is neces\u00adsary to average the computed hyperfme parameters over the finite extension of the ground-state wave function.</jats:p>",
  "DOI": "10.1098/rsta.1995.0008",
  "type": "journal-article",
  "created": {
    "date-parts": [
      [
        2006,
        12,
        18
      ]
    ],
    "date-time": "2006-12-18T19:53:36Z",
    "timestamp": 1166471616000
  },
  "page": "203-214",
  "source": "Crossref",
  "is-referenced-by-count": 5,
  "title": "Computational studies of hydrogen-related complexes in semiconductors",
  "prefix": "10.1098",
  "volume": "350",
  "member": "175",
  "published-online": {
    "date-parts": [
      [
        1997,
        1
      ]
    ]
  },
  "reference": [
    {
      "key": "p_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1103/PhysRevB.36.6228"
    },
    {
      "key": "p_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1103/PhysRevLett.60.321"
    },
    {
      "key": "p_3",
      "doi-asserted-by": "publisher",
      "DOI": "10.1103/PhysRevB.38.9643"
    },
    {
      "key": "p_4",
      "doi-asserted-by": "publisher",
      "DOI": "10.1016/0921-4526(91)90142-2"
    },
    {
      "key": "p_5",
      "doi-asserted-by": "publisher",
      "DOI": "10.1103/PhysRevLett.60.1422"
    },
    {
      "key": "p_6",
      "doi-asserted-by": "publisher",
      "DOI": "10.1016/S0009-2614(86)80167-1"
    },
    {
      "key": "p_7",
      "doi-asserted-by": "publisher",
      "DOI": "10.1007/BF02397754"
    },
    {
      "key": "p_8",
      "doi-asserted-by": "publisher",
      "DOI": "10.1103/PhysRevB.31.6861"
    },
    {
      "key": "p_9",
      "doi-asserted-by": "publisher",
      "DOI": "10.1103/PhysRevB.39.10809"
    },
    {
      "key": "p_10",
      "doi-asserted-by": "crossref",
      "unstructured": "Estreicher S. K. Throckmorton L. & Marynick D. S. 1989 Hydrogen passivation of shallow acceptors and donors in c Si: Comparisons and trends. Phys. Rev. B 3 9 13241-13251.",
      "DOI": "10.1103/PhysRevB.39.13241"
    }
  ],
  "container-title": "Philosophical Transactions of the Royal Society of London. Series A: Physical and Engineering Sciences",
  "original-title": [],
  "language": "en",
  "link": [
    {
      "URL": "https://royalsocietypublishing.org/doi/pdf/10.1098/rsta.1995.0008",
      "content-type": "application/pdf",
      "content-version": "vor",
      "intended-application": "text-mining"
    },
    {
      "URL": "https://royalsocietypublishing.org/doi/pdf/10.1098/rsta.1995.0008",
      "content-type": "unspecified",
      "content-version": "vor",
      "intended-application": "similarity-checking"
    }
  ],
  "deposited": {
    "date-parts": [
      [
        2021,
        2,
        20
      ]
    ],
    "date-time": "2021-02-20T21:12:35Z",
    "timestamp": 1613855555000
  },
  "score": 1,
  "resource": {
    "primary": {
      "URL": "https://royalsocietypublishing.org/doi/10.1098/rsta.1995.0008"
    }
  },
  "subtitle": [],
  "short-title": [],
  "issued": {
    "date-parts": [
      [
        1995,
        2,
        15
      ]
    ]
  },
  "references-count": 10,
  "journal-issue": {
    "issue": "1693",
    "published-print": {
      "date-parts": [
        [
          1995,
          2,
          15
        ]
      ]
    }
  },
  "alternative-id": [
    "10.1098/rsta.1995.0008"
  ],
  "URL": "http://dx.doi.org/10.1098/rsta.1995.0008",
  "relation": {},
  "ISSN": [
    "0962-8428",
    "2054-0299"
  ],
  "subject": [],
  "container-title-short": "Phil. Trans. R. Soc. Lond. A",
  "published": {
    "date-parts": [
      [
        1995,
        2,
        15
      ]
    ]
  }
}