DOI: 10.1002/pssb.200301861. First‐principles study on elastic properties and phase stability of III

First‐principles study on elastic properties and phase stability of III–V compounds

10.1002/pssb.200301861

Crossref journal-article

Wiley

physica status solidi (b) (311)

Abstract

AbstractThe results of first‐principles plane‐wave pseudopotential calculations of the elastic constants for a total of 25 III–V binary phases of both zincblende and wurtzite poly‐types are presented. In addition, the study shows that the relaxation of internal parameters is extremely important to the accuracy of the results. A larger anisotropy factor favors the wurtzite structure while the zincblende structure is preferred for lower anisotropy factors. The boron phases have quite different behavior in both their elastic and structural properties from the other III–V compounds. (© 2003 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)

Bibliography

Wang, S. Q., & Ye, H. Q. (2003). Firstâprinciples study on elastic properties and phase stability of IIIâV compounds. Physica Status Solidi (b), 240(1), 45â54. Portico.

Authors 2

S. Q. Wang (first)
H. Q. Ye (additional)

References 47 Referenced 303

10.1002/(SICI)1097-461X(2000)77:5<895::AID-QUA10>3.0.CO;2-C
10.1016/S0927-0256(02)00325-7
10.1103/PhysRevB.50.1502
10.1103/PhysRevB.53.16310
10.1103/PhysRevB.41.10311
10.1103/PhysRevB.47.2493
M. J.Mehl B. M.Klein andD. A.Papaconstantopoulos in: Intermetallic Compounds Principles and Practice Vol. I edited by J. H. Westbrook and R. L. Fleischer (Wiley London 1994) Ch. 9.
10.1103/PhysRevB.40.11934
10.1103/PhysRevB.32.3792
10.1103/PhysRevB.48.5844
10.1080/01418610108214366
10.1103/PhysRevB.64.024107
10.1103/PhysRevB.63.134112
10.1103/PhysRevB.66.235111
10.1088/0953-8984/14/41/313
The ABINIT code is a common project of the Universite Catholique de Louvain Corning Incorporated and other contributors (http://www.abinit.org).
10.1103/PhysRevB.58.3641
10.1002/jcc.540030212
10.1103/PhysRevB.6.4546
10.1063/1.347412
{'key': 'e_1_2_1_22_2', 'first-page': 'L11.38.1', 'volume': '743', 'author': 'Wang S. Q.', 'year': '2003', 'journal-title': 'Mater. Res. Soc. Symp. Proc.'} / Mater. Res. Soc. Symp. Proc. by Wang S. Q. (2003)
10.1063/1.1656922
10.1103/PhysRev.145.637
10.1103/PhysRevB.63.085207
10.1063/1.366114
10.1063/1.357757
10.1103/PhysRevB.51.14705
10.1103/PhysRevB.49.7115
{'key': 'e_1_2_1_30_2', 'first-page': '1484', 'volume': '19', 'author': 'Sokolovskii T. D.', 'year': '1983', 'journal-title': 'Izv. Akad. Nauk SSSR Neorg. Mater.'} / Izv. Akad. Nauk SSSR Neorg. Mater. by Sokolovskii T. D. (1983)
10.1103/PhysRevB.1.4005
10.1063/1.1702519
10.1016/0038-1098(84)90053-X
10.1016/0022-3697(81)90010-X
10.1016/0038-1098(80)90205-7
10.1063/1.114098
10.1063/1.1660914
K. H.HellwegeandO.Madelung eds. Semiconductors. Physics of Group IV Elements and III–V Compounds Landolt‐Börnstein New Series Group III Vol. 17 Pt. a (Springer Berlin 1982).
10.1063/1.368739
10.1111/j.1151-2916.1993.tb03730.x
10.1063/1.361236
K.TsubouchiandN.Mikoshiba IEEE Trans. Sonics Ultrason. SU‐32 634 (1985). (10.1109/T-SU.1985.31647)
10.1002/pssa.2210480253
{'key': 'e_1_2_1_44_2', 'first-page': '1257', 'volume': '15', 'author': 'Sheleg A. U.', 'year': '1979', 'journal-title': 'Inorg. Mater. (USA)'} / Inorg. Mater. (USA) by Sheleg A. U. (1979)
10.1016/0921-4526(95)00807-1
10.1103/PhysRev.128.2614
W.Cady Piezoelectricity (McGraw‐Hill New York 1946).
10.1103/PhysRevB.46.10086

Dates

Type	When
Created	21 years, 10 months ago (Oct. 22, 2003, 3:35 p.m.)
Deposited	1 year, 9 months ago (Nov. 17, 2023, 8:36 a.m.)
Indexed	3 days, 11 hours ago (Aug. 19, 2025, 6:12 a.m.)
Issued	21 years, 10 months ago (Oct. 9, 2003)
Published	21 years, 10 months ago (Oct. 9, 2003)
Published Online	21 years, 10 months ago (Oct. 9, 2003)
Published Print	21 years, 9 months ago (Nov. 1, 2003)

Funders 0

None

BibTeX

@article{Wang_2003, title={First‐principles study on elastic properties and phase stability of III–V compounds}, volume={240}, ISSN={1521-3951}, url={http://dx.doi.org/10.1002/pssb.200301861}, DOI={10.1002/pssb.200301861}, number={1}, journal={physica status solidi (b)}, publisher={Wiley}, author={Wang, S. Q. and Ye, H. Q.}, year={2003}, month=oct, pages={45–54} }

JSON

{
  "indexed": {
    "date-parts": [
      [
        2025,
        8,
        19
      ]
    ],
    "date-time": "2025-08-19T10:12:35Z",
    "timestamp": 1755598355913
  },
  "reference-count": 47,
  "publisher": "Wiley",
  "issue": "1",
  "license": [
    {
      "start": {
        "date-parts": [
          [
            2003,
            9,
            9
          ]
        ],
        "date-time": "2003-09-09T00:00:00Z",
        "timestamp": 1063065600000
      },
      "content-version": "vor",
      "delay-in-days": 0,
      "URL": "http://onlinelibrary.wiley.com/termsAndConditions#vor"
    }
  ],
  "content-domain": {
    "domain": [],
    "crossmark-restriction": false
  },
  "published-print": {
    "date-parts": [
      [
        2003,
        11
      ]
    ]
  },
  "abstract": "<jats:title>Abstract</jats:title><jats:p>The results of first\u2010principles plane\u2010wave pseudopotential calculations of the elastic constants for a total of 25 III\u2013V binary phases of both zincblende and wurtzite poly\u2010types are presented. In addition, the study shows that the relaxation of internal parameters is extremely important to the accuracy of the results. A larger anisotropy factor favors the wurtzite structure while the zincblende structure is preferred for lower anisotropy factors. The boron phases have quite different behavior in both their elastic and structural properties from the other III\u2013V compounds. (\u00a9 2003 WILEY\u2010VCH Verlag GmbH &amp; Co. KGaA, Weinheim)</jats:p>",
  "DOI": "10.1002/pssb.200301861",
  "type": "journal-article",
  "created": {
    "date-parts": [
      [
        2003,
        10,
        22
      ]
    ],
    "date-time": "2003-10-22T19:35:44Z",
    "timestamp": 1066851344000
  },
  "page": "45-54",
  "source": "Crossref",
  "is-referenced-by-count": 303,
  "title": "First\u2010principles study on elastic properties and phase stability of III\u2013V compounds",
  "prefix": "10.1002",
  "volume": "240",
  "author": [
    {
      "given": "S. Q.",
      "family": "Wang",
      "sequence": "first",
      "affiliation": []
    },
    {
      "given": "H. Q.",
      "family": "Ye",
      "sequence": "additional",
      "affiliation": []
    }
  ],
  "member": "311",
  "published-online": {
    "date-parts": [
      [
        2003,
        10,
        9
      ]
    ]
  },
  "reference": [
    {
      "key": "e_1_2_1_2_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1002/(SICI)1097-461X(2000)77:5<895::AID-QUA10>3.0.CO;2-C"
    },
    {
      "key": "e_1_2_1_3_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1016/S0927-0256(02)00325-7"
    },
    {
      "key": "e_1_2_1_4_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1103/PhysRevB.50.1502"
    },
    {
      "key": "e_1_2_1_5_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1103/PhysRevB.53.16310"
    },
    {
      "key": "e_1_2_1_6_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1103/PhysRevB.41.10311"
    },
    {
      "key": "e_1_2_1_7_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1103/PhysRevB.47.2493"
    },
    {
      "key": "e_1_2_1_8_2",
      "unstructured": "M. J.Mehl B. M.Klein andD. A.Papaconstantopoulos in: Intermetallic Compounds Principles and Practice Vol. I edited by J. H. Westbrook and R. L. Fleischer (Wiley London 1994) Ch. 9."
    },
    {
      "key": "e_1_2_1_9_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1103/PhysRevB.40.11934"
    },
    {
      "key": "e_1_2_1_10_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1103/PhysRevB.32.3792"
    },
    {
      "key": "e_1_2_1_11_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1103/PhysRevB.48.5844"
    },
    {
      "key": "e_1_2_1_12_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1080/01418610108214366"
    },
    {
      "key": "e_1_2_1_13_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1103/PhysRevB.64.024107"
    },
    {
      "key": "e_1_2_1_14_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1103/PhysRevB.63.134112"
    },
    {
      "key": "e_1_2_1_15_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1103/PhysRevB.66.235111"
    },
    {
      "key": "e_1_2_1_16_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1088/0953-8984/14/41/313"
    },
    {
      "key": "e_1_2_1_17_2",
      "unstructured": "The ABINIT code is a common project of the Universite Catholique de Louvain Corning Incorporated and other contributors (http://www.abinit.org)."
    },
    {
      "key": "e_1_2_1_18_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1103/PhysRevB.58.3641"
    },
    {
      "key": "e_1_2_1_19_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1002/jcc.540030212"
    },
    {
      "key": "e_1_2_1_20_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1103/PhysRevB.6.4546"
    },
    {
      "key": "e_1_2_1_21_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1063/1.347412"
    },
    {
      "key": "e_1_2_1_22_2",
      "first-page": "L11.38.1",
      "volume": "743",
      "author": "Wang S. Q.",
      "year": "2003",
      "journal-title": "Mater. Res. Soc. Symp. Proc."
    },
    {
      "key": "e_1_2_1_23_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1063/1.1656922"
    },
    {
      "key": "e_1_2_1_24_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1103/PhysRev.145.637"
    },
    {
      "key": "e_1_2_1_25_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1103/PhysRevB.63.085207"
    },
    {
      "key": "e_1_2_1_26_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1063/1.366114"
    },
    {
      "key": "e_1_2_1_27_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1063/1.357757"
    },
    {
      "key": "e_1_2_1_28_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1103/PhysRevB.51.14705"
    },
    {
      "key": "e_1_2_1_29_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1103/PhysRevB.49.7115"
    },
    {
      "key": "e_1_2_1_30_2",
      "first-page": "1484",
      "volume": "19",
      "author": "Sokolovskii T. D.",
      "year": "1983",
      "journal-title": "Izv. Akad. Nauk SSSR Neorg. Mater."
    },
    {
      "key": "e_1_2_1_31_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1103/PhysRevB.1.4005"
    },
    {
      "key": "e_1_2_1_32_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1063/1.1702519"
    },
    {
      "key": "e_1_2_1_33_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1016/0038-1098(84)90053-X"
    },
    {
      "key": "e_1_2_1_34_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1016/0022-3697(81)90010-X"
    },
    {
      "key": "e_1_2_1_35_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1016/0038-1098(80)90205-7"
    },
    {
      "key": "e_1_2_1_36_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1063/1.114098"
    },
    {
      "key": "e_1_2_1_37_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1063/1.1660914"
    },
    {
      "key": "e_1_2_1_38_2",
      "unstructured": "K. H.HellwegeandO.Madelung eds. Semiconductors. Physics of Group IV Elements and III\u2013V Compounds Landolt\u2010B\u00f6rnstein New Series Group III Vol. 17 Pt. a (Springer Berlin 1982)."
    },
    {
      "key": "e_1_2_1_39_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1063/1.368739"
    },
    {
      "key": "e_1_2_1_40_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1111/j.1151-2916.1993.tb03730.x"
    },
    {
      "key": "e_1_2_1_41_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1063/1.361236"
    },
    {
      "key": "e_1_2_1_42_2",
      "doi-asserted-by": "crossref",
      "unstructured": "K.TsubouchiandN.Mikoshiba IEEE Trans. Sonics Ultrason. SU\u201032 634 (1985).",
      "DOI": "10.1109/T-SU.1985.31647"
    },
    {
      "key": "e_1_2_1_43_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1002/pssa.2210480253"
    },
    {
      "key": "e_1_2_1_44_2",
      "first-page": "1257",
      "volume": "15",
      "author": "Sheleg A. U.",
      "year": "1979",
      "journal-title": "Inorg. Mater. (USA)"
    },
    {
      "key": "e_1_2_1_45_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1016/0921-4526(95)00807-1"
    },
    {
      "key": "e_1_2_1_46_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1103/PhysRev.128.2614"
    },
    {
      "key": "e_1_2_1_47_2",
      "unstructured": "W.Cady Piezoelectricity (McGraw\u2010Hill New York 1946)."
    },
    {
      "key": "e_1_2_1_48_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1103/PhysRevB.46.10086"
    }
  ],
  "container-title": "physica status solidi (b)",
  "original-title": [],
  "language": "en",
  "link": [
    {
      "URL": "https://api.wiley.com/onlinelibrary/tdm/v1/articles/10.1002%2Fpssb.200301861",
      "content-type": "unspecified",
      "content-version": "vor",
      "intended-application": "text-mining"
    },
    {
      "URL": "https://onlinelibrary.wiley.com/doi/pdf/10.1002/pssb.200301861",
      "content-type": "unspecified",
      "content-version": "vor",
      "intended-application": "similarity-checking"
    }
  ],
  "deposited": {
    "date-parts": [
      [
        2023,
        11,
        17
      ]
    ],
    "date-time": "2023-11-17T13:36:12Z",
    "timestamp": 1700228172000
  },
  "score": 1,
  "resource": {
    "primary": {
      "URL": "https://onlinelibrary.wiley.com/doi/10.1002/pssb.200301861"
    }
  },
  "subtitle": [],
  "short-title": [],
  "issued": {
    "date-parts": [
      [
        2003,
        10,
        9
      ]
    ]
  },
  "references-count": 47,
  "journal-issue": {
    "issue": "1",
    "published-print": {
      "date-parts": [
        [
          2003,
          11
        ]
      ]
    }
  },
  "alternative-id": [
    "10.1002/pssb.200301861"
  ],
  "URL": "http://dx.doi.org/10.1002/pssb.200301861",
  "relation": {},
  "ISSN": [
    "0370-1972",
    "1521-3951"
  ],
  "subject": [],
  "container-title-short": "Physica Status Solidi (b)",
  "published": {
    "date-parts": [
      [
        2003,
        10,
        9
      ]
    ]
  }
}