DOI: 10.1063/1.2348760. Predication of an ultrahigh filling fraction for K in CoSb3

Predication of an ultrahigh filling fraction for K in CoSb3

10.1063/1.2348760

Crossref journal-article

AIP Publishing

Applied Physics Letters (317)

Abstract

The filling fraction limit (FFL) for potassium in skutterudite CoSb3 has been investigated by first-principles methods. The FFL is derived by minimizing the formation energy of a reaction that includes the formation of both the filled skutterudite KyCo4Sb12 and the potential secondary phases KSb and CoSb2 when doping K into CoSb3. Our calculations show that K has an ultrahigh filling fraction up to more than 60% in CoSb3, as compared with those of previously reported fillers such as Sr, Ba, Ca, La, Ce, Eu, and Yb [X. Shi et al., Phys. Rev. Lett. 95, 185503 (2005)]. The extent to which this affects the thermoelectric properties of K-filled skutterudites is discussed.

Bibliography

Zhang, W., Shi, X., Mei, Z. G., Xu, Y., Chen, L. D., Yang, J., & Meisner, G. P. (2006). Predication of an ultrahigh filling fraction for K in CoSb3. Applied Physics Letters, 89(11).

Authors 7

W. Zhang (first)
X. Shi (additional)
Z. G. Mei (additional)
Y. Xu (additional)
L. D. Chen (additional)
J. Yang (additional)
G. P. Meisner (additional)

References 22 Referenced 29

10.1103/PhysRevB.56.7376 / Phys. Rev. B (1997)
10.1103/PhysRevB.58.164 / Phys. Rev. B (1998)
10.1088/0953-8984/15/29/315 / J. Phys.: Condens. Matter (2003)
10.1063/1.1433911 / Appl. Phys. Lett. (2002)
10.1063/1.1311597 / Appl. Phys. Lett. (2000)
10.1103/PhysRevB.61.2475 / Phys. Rev. B (2000)
10.1063/1.1765205 / Appl. Phys. Lett. (2004)
10.1063/1.1688463 / J. Appl. Phys. (2004)
10.1063/1.2172705 / J. Appl. Phys. (2006)
10.1063/1.1388162 / J. Appl. Phys. (2001)
10.1103/PhysRevB.66.094411 / Phys. Rev. B (2002)
10.1179/095066003225010191 / Int. Mater. Rev. (2003)
10.1103/PhysRevLett.95.185503 / Phys. Rev. Lett. (2005)
10.1107/S0567739476001551 / Acta Crystallogr., Sect. A: Cryst. Phys., Diffr., Theor. Gen. Crystallogr. (1976)
10.1103/PhysRevB.50.17953 / Phys. Rev. B (1994)
10.1103/PhysRevB.54.11169 / Phys. Rev. B (1996)
10.1103/PhysRevB.47.558 / Phys. Rev. B (1993)
10.1103/PhysRevLett.77.3865 / Phys. Rev. Lett. (1996)
10.1002/zaac.19613120109 / Z. Anorg. Allg. Chem. (1961)
{'key': '2023062423351750900_c18', 'first-page': '69', 'volume-title': 'Introduction to the Thermodynamics of Materials', 'year': '1995', 'edition': '3rd ed.'} / Introduction to the Thermodynamics of Materials (1995)
10.1103/PhysRevLett.88.066103 / Phys. Rev. Lett. (2002)
{'key': '2023062423351750900_c20'}

Dates

Type	When
Created	18 years, 11 months ago (Sept. 11, 2006, 6:18 p.m.)
Deposited	2 years, 1 month ago (June 25, 2023, 12:45 a.m.)
Indexed	3 weeks, 4 days ago (July 30, 2025, 6:47 a.m.)
Issued	18 years, 11 months ago (Sept. 11, 2006)
Published	18 years, 11 months ago (Sept. 11, 2006)
Published Online	18 years, 11 months ago (Sept. 11, 2006)
Published Print	18 years, 11 months ago (Sept. 11, 2006)

Funders 0

None

BibTeX

@article{Zhang_2006, title={Predication of an ultrahigh filling fraction for K in CoSb3}, volume={89}, ISSN={1077-3118}, url={http://dx.doi.org/10.1063/1.2348760}, DOI={10.1063/1.2348760}, number={11}, journal={Applied Physics Letters}, publisher={AIP Publishing}, author={Zhang, W. and Shi, X. and Mei, Z. G. and Xu, Y. and Chen, L. D. and Yang, J. and Meisner, G. P.}, year={2006}, month=sep }

JSON

{
  "indexed": {
    "date-parts": [
      [
        2025,
        7,
        30
      ]
    ],
    "date-time": "2025-07-30T10:47:00Z",
    "timestamp": 1753872420101,
    "version": "3.41.2"
  },
  "reference-count": 22,
  "publisher": "AIP Publishing",
  "issue": "11",
  "content-domain": {
    "domain": [
      "pubs.aip.org"
    ],
    "crossmark-restriction": true
  },
  "published-print": {
    "date-parts": [
      [
        2006,
        9,
        11
      ]
    ]
  },
  "abstract": "<jats:p>The filling fraction limit (FFL) for potassium in skutterudite CoSb3 has been investigated by first-principles methods. The FFL is derived by minimizing the formation energy of a reaction that includes the formation of both the filled skutterudite KyCo4Sb12 and the potential secondary phases KSb and CoSb2 when doping K into CoSb3. Our calculations show that K has an ultrahigh filling fraction up to more than 60% in CoSb3, as compared with those of previously reported fillers such as Sr, Ba, Ca, La, Ce, Eu, and Yb [X. Shi et al., Phys. Rev. Lett.\u200895, 185503 (2005)]. The extent to which this affects the thermoelectric properties of K-filled skutterudites is discussed.</jats:p>",
  "DOI": "10.1063/1.2348760",
  "type": "journal-article",
  "created": {
    "date-parts": [
      [
        2006,
        9,
        11
      ]
    ],
    "date-time": "2006-09-11T22:18:07Z",
    "timestamp": 1158013087000
  },
  "update-policy": "https://doi.org/10.1063/aip-crossmark-policy-page",
  "source": "Crossref",
  "is-referenced-by-count": 29,
  "title": "Predication of an ultrahigh filling fraction for K in CoSb3",
  "prefix": "10.1063",
  "volume": "89",
  "author": [
    {
      "given": "W.",
      "family": "Zhang",
      "sequence": "first",
      "affiliation": [
        {
          "name": "Shanghai Institute of Ceramics State Key Laboratory of High Performance Ceramics and Superfine Microstructures, , Chinese Academy of Sciences, Shanghai 200050, China"
        }
      ]
    },
    {
      "given": "X.",
      "family": "Shi",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Shanghai Institute of Ceramics State Key Laboratory of High Performance Ceramics and Superfine Microstructures, , Chinese Academy of Sciences, Shanghai 200050, China"
        }
      ]
    },
    {
      "given": "Z. G.",
      "family": "Mei",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Shanghai Institute of Ceramics State Key Laboratory of High Performance Ceramics and Superfine Microstructures, , Chinese Academy of Sciences, Shanghai 200050, China"
        }
      ]
    },
    {
      "given": "Y.",
      "family": "Xu",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Shanghai Institute of Ceramics State Key Laboratory of High Performance Ceramics and Superfine Microstructures, , Chinese Academy of Sciences, Shanghai 200050, China"
        }
      ]
    },
    {
      "given": "L. D.",
      "family": "Chen",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Shanghai Institute of Ceramics State Key Laboratory of High Performance Ceramics and Superfine Microstructures, , Chinese Academy of Sciences, Shanghai 200050, China"
        }
      ]
    },
    {
      "given": "J.",
      "family": "Yang",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Materials and Processes Laboratory , General Motors R&D Center, Warren, Michigan 48090"
        }
      ]
    },
    {
      "given": "G. P.",
      "family": "Meisner",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Materials and Processes Laboratory , General Motors R&D Center, Warren, Michigan 48090"
        }
      ]
    }
  ],
  "member": "317",
  "published-online": {
    "date-parts": [
      [
        2006,
        9,
        11
      ]
    ]
  },
  "reference": [
    {
      "key": "2023062423351750900_c1",
      "doi-asserted-by": "publisher",
      "first-page": "7376",
      "DOI": "10.1103/PhysRevB.56.7376",
      "volume": "56",
      "year": "1997",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "2023062423351750900_c2",
      "doi-asserted-by": "publisher",
      "first-page": "164",
      "DOI": "10.1103/PhysRevB.58.164",
      "volume": "58",
      "year": "1998",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "2023062423351750900_c3",
      "doi-asserted-by": "publisher",
      "first-page": "5035",
      "DOI": "10.1088/0953-8984/15/29/315",
      "volume": "15",
      "year": "2003",
      "journal-title": "J. Phys.: Condens. Matter"
    },
    {
      "key": "2023062423351750900_c4",
      "doi-asserted-by": "publisher",
      "first-page": "598",
      "DOI": "10.1063/1.1433911",
      "volume": "80",
      "year": "2002",
      "journal-title": "Appl. Phys. Lett."
    },
    {
      "key": "2023062423351750900_c5",
      "doi-asserted-by": "publisher",
      "first-page": "1855",
      "DOI": "10.1063/1.1311597",
      "volume": "77",
      "year": "2000",
      "journal-title": "Appl. Phys. Lett."
    },
    {
      "key": "2023062423351750900_c6",
      "doi-asserted-by": "publisher",
      "first-page": "2475",
      "DOI": "10.1103/PhysRevB.61.2475",
      "volume": "61",
      "year": "2000",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "2023062423351750900_c7",
      "doi-asserted-by": "publisher",
      "first-page": "5210",
      "DOI": "10.1063/1.1765205",
      "volume": "84",
      "year": "2004",
      "journal-title": "Appl. Phys. Lett."
    },
    {
      "key": "2023062423351750900_c8",
      "doi-asserted-by": "publisher",
      "first-page": "4852",
      "DOI": "10.1063/1.1688463",
      "volume": "95",
      "year": "2004",
      "journal-title": "J. Appl. Phys."
    },
    {
      "key": "2023062423351750900_c9",
      "doi-asserted-by": "publisher",
      "first-page": "053711",
      "DOI": "10.1063/1.2172705",
      "volume": "99",
      "year": "2006",
      "journal-title": "J. Appl. Phys."
    },
    {
      "key": "2023062423351750900_c10",
      "doi-asserted-by": "publisher",
      "first-page": "1864",
      "DOI": "10.1063/1.1388162",
      "volume": "90",
      "year": "2001",
      "journal-title": "J. Appl. Phys."
    },
    {
      "key": "2023062423351750900_c11",
      "doi-asserted-by": "publisher",
      "first-page": "094411",
      "DOI": "10.1103/PhysRevB.66.094411",
      "volume": "66",
      "year": "2002",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "2023062423351750900_c12",
      "doi-asserted-by": "crossref",
      "first-page": "1",
      "DOI": "10.1179/095066003225010191",
      "volume": "48",
      "year": "2003",
      "journal-title": "Int. Mater. Rev."
    },
    {
      "key": "2023062423351750900_c13",
      "doi-asserted-by": "publisher",
      "first-page": "185503",
      "DOI": "10.1103/PhysRevLett.95.185503",
      "volume": "95",
      "year": "2005",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "2023062423351750900_c14",
      "doi-asserted-by": "publisher",
      "first-page": "751",
      "DOI": "10.1107/S0567739476001551",
      "volume": "A32",
      "year": "1976",
      "journal-title": "Acta Crystallogr., Sect. A: Cryst. Phys., Diffr., Theor. Gen. Crystallogr."
    },
    {
      "key": "2023062423351750900_c15a",
      "doi-asserted-by": "publisher",
      "first-page": "17953",
      "DOI": "10.1103/PhysRevB.50.17953",
      "volume": "50",
      "year": "1994",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "2023062423351750900_c15b",
      "doi-asserted-by": "publisher",
      "first-page": "11169",
      "DOI": "10.1103/PhysRevB.54.11169",
      "volume": "54",
      "year": "1996",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "2023062423351750900_c15c",
      "doi-asserted-by": "publisher",
      "first-page": "558",
      "DOI": "10.1103/PhysRevB.47.558",
      "volume": "47",
      "year": "1993",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "2023062423351750900_c16",
      "doi-asserted-by": "publisher",
      "first-page": "3865",
      "DOI": "10.1103/PhysRevLett.77.3865",
      "volume": "77",
      "year": "1996",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "2023062423351750900_c17",
      "doi-asserted-by": "publisher",
      "first-page": "53",
      "DOI": "10.1002/zaac.19613120109",
      "volume": "312",
      "year": "1961",
      "journal-title": "Z. Anorg. Allg. Chem."
    },
    {
      "key": "2023062423351750900_c18",
      "first-page": "69",
      "volume-title": "Introduction to the Thermodynamics of Materials",
      "year": "1995",
      "edition": "3rd ed."
    },
    {
      "key": "2023062423351750900_c19",
      "doi-asserted-by": "publisher",
      "first-page": "066103",
      "DOI": "10.1103/PhysRevLett.88.066103",
      "volume": "88",
      "year": "2002",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "2023062423351750900_c20"
    }
  ],
  "container-title": "Applied Physics Letters",
  "original-title": [],
  "language": "en",
  "link": [
    {
      "URL": "https://pubs.aip.org/aip/apl/article-pdf/doi/10.1063/1.2348760/13143550/112105_1_online.pdf",
      "content-type": "application/pdf",
      "content-version": "vor",
      "intended-application": "syndication"
    },
    {
      "URL": "https://pubs.aip.org/aip/apl/article-pdf/doi/10.1063/1.2348760/13143550/112105_1_online.pdf",
      "content-type": "unspecified",
      "content-version": "vor",
      "intended-application": "similarity-checking"
    }
  ],
  "deposited": {
    "date-parts": [
      [
        2023,
        6,
        25
      ]
    ],
    "date-time": "2023-06-25T04:45:18Z",
    "timestamp": 1687668318000
  },
  "score": 1,
  "resource": {
    "primary": {
      "URL": "https://pubs.aip.org/apl/article/89/11/112105/143450/Predication-of-an-ultrahigh-filling-fraction-for-K"
    }
  },
  "subtitle": [],
  "short-title": [],
  "issued": {
    "date-parts": [
      [
        2006,
        9,
        11
      ]
    ]
  },
  "references-count": 22,
  "journal-issue": {
    "issue": "11",
    "published-print": {
      "date-parts": [
        [
          2006,
          9,
          11
        ]
      ]
    }
  },
  "URL": "http://dx.doi.org/10.1063/1.2348760",
  "relation": {},
  "ISSN": [
    "0003-6951",
    "1077-3118"
  ],
  "subject": [],
  "published-other": {
    "date-parts": [
      [
        2006,
        9,
        11
      ]
    ]
  },
  "published": {
    "date-parts": [
      [
        2006,
        9,
        11
      ]
    ]
  },
  "article-number": "112105"
}