DOI: 10.1039/c5nr03344f. Two-dimensional boron–nitrogen–carbon monolayers with tunable direct band gaps

Two-dimensional boron–nitrogen–carbon monolayers with tunable direct band gaps

10.1039/c5nr03344f

Crossref journal-article

Royal Society of Chemistry (RSC)

Nanoscale (292)

Abstract

Two-dimensional boron–nitrogen–carbon monolayers were predicted with tunable direct band gaps using calypso and cluster-expansion methologies.

Bibliography

Zhang, M., Gao, G., Kutana, A., Wang, Y., Zou, X., Tse, J. S., Yakobson, B. I., Li, H., Liu, H., & Ma, Y. (2015). Two-dimensional boronânitrogenâcarbon monolayers with tunable direct band gaps. Nanoscale, 7(28), 12023â12029.

Authors 10

Miao Zhang (first)
Guoying Gao (additional)
Alex Kutana (additional)
Yanchao Wang (additional)
Xiaolong Zou (additional)
John S. Tse (additional)
Boris I. Yakobson (additional)
Hongdong Li (additional)
Hanyu Liu (additional)
Yanming Ma (additional)

References 47 Referenced 84

10.1021/nn9018762 / ACS Nano by Nag (2010)
10.1103/PhysRevB.81.064105 / Phys. Rev. B: Condens. Matter by Almahmoud (2010)
10.1103/PhysRevB.81.085442 / Phys. Rev. B: Condens. Matter by Zhou (2010)
10.1103/PhysRevLett.105.136805 / Phys. Rev. Lett. by Mak (2010)
10.1021/nn2024557 / ACS Nano by Yin (2011)
10.1103/PhysRevLett.55.1418 / Phys. Rev. Lett. by Hybertsen (1985)
10.1038/nmat4363 / Nat. Mater. by Kim (2015)
10.1103/PhysRevB.86.121204 / Phys. Rev. B: Condens. Matter by Botti (2012)
10.1103/PhysRevLett.110.118702 / Phys. Rev. Lett. by Xiang (2013)
10.1021/ja5035792 / J. Am. Chem. Soc. by Wang (2014)
10.1021/ja507147p / J. Am. Chem. Soc. by Luo (2014)
10.1016/j.elspec.2005.09.004 / J. Electron Spectrosc. Relat. Phenom. by Kazmerski (2006)
10.1103/PhysRevB.77.075403 / Phys. Rev. B: Condens. Matter by Zhang (2008)
10.1039/c3nr01180a / Nanoscale by Zhang (2013)
10.1038/nmat2711 / Nat. Mater. by Ci (2010)
10.1038/ncomms4193 / Nat. Commun. by Gong (2014)
10.1038/ncomms3681 / Nat. Commun. by Lu (2013)
10.1063/1.2971187 / J. Chem. Phys. by Kan (2008)
10.1021/jp110217t / J. Phys. Chem. C by Lu (2011)
10.1021/nl2011142 / Nano Lett. by Liu (2011)
10.1103/PhysRevB.57.7281 / Phys. Rev. B: Condens. Matter by Rapcewicz (1998)
10.1021/jp200671p / J. Phys. Chem. C by Bhowmick (2011)
10.1103/PhysRevB.82.094116 / Phys. Rev. B: Condens. Matter by Wang (2010)
10.1063/1.4769731 / J. Chem. Phys. by Wang (2012)
10.1016/0378-4371(84)90096-7 / Physica A by Sanchez (1984)
10.1016/0022-3697(95)00088-7 / J. Phys. Chem. Solids by Nozaki (1996)
10.1021/jz502093c / J. Phys. Chem. Lett. by Shi (2014)
10.1103/PhysRevB.89.041404 / Phys. Rev. B: Condens. Matter by Mohr (2014)
10.1021/nl3004754 / Nano Lett. by Penev (2012)
10.1021/nn302696v / ACS Nano by Wu (2012)
10.1126/science.1144216 / Science by Kubota (2007)
10.1063/1.2204597 / J. Chem. Phys. by Heyd (2006)
10.1039/C4NR00177J / Nanoscale by Kutana (2014)
10.1063/1.1736034 / J. Appl. Phys. by Shockley (1961)
10.1126/science.319.5864.718 / Science by Service (2008)
10.1002/anie.201403833 / Angew. Chem., Int. Ed. by Li (2014)
10.1103/PhysRevLett.106.145501 / Phys. Rev. Lett. by Zhu (2011)
10.1103/PhysRevLett.106.015503 / Phys. Rev. Lett. by Lv (2011)
10.1103/PhysRevLett.110.136403 / Phys. Rev. Lett. by Li (2013)
10.1103/PhysRevLett.109.175502 / Phys. Rev. Lett. by Wang (2012)
10.1103/PhysRevB.50.17953 / Phys. Rev. B: Condens. Matter by Blochl (1994)
10.1103/PhysRevB.59.1758 / Phys. Rev. B: Condens. Matter by Kresse (1999)
10.1103/PhysRevB.54.11169 / Phys. Rev. B: Condens. Matter by Kresse (1996)
10.1103/PhysRevLett.77.3865 / Phys. Rev. Lett. by Perdew (1996)
10.1063/1.1564060 / J. Chem. Phys. by Heyd (2003)
10.1103/PhysRevB.78.134106 / Phys. Rev. B: Condens. Matter by Togo (2008)
10.1016/S0364-5916(02)80006-2 / CALPHAD by Van de Walle (2002)

Dates

Type	When
Created	10 years, 2 months ago (June 15, 2015, 6:03 a.m.)
Deposited	1 year, 4 months ago (April 17, 2024, 5:19 p.m.)
Indexed	1 month, 3 weeks ago (July 7, 2025, 12:10 p.m.)
Issued	10 years, 8 months ago (Jan. 1, 2015)
Published	10 years, 8 months ago (Jan. 1, 2015)
Published Online	10 years, 8 months ago (Jan. 1, 2015)

Funders 1

National Natural Science Foundation of China 10.13039/501100001809
Region: Asia
gov (National government)
Labels11
1. Chinese National Science Foundation
2. Natural Science Foundation of China
3. National Science Foundation of China
4. NNSF of China
5. NSF of China
6. 国家自然科学基金委员会
7. National Nature Science Foundation of China
8. Guójiā Zìrán Kēxué Jījīn Wěiyuánhuì
9. NSFC
10. NNSF
11. NNSFC
Awards1
1. 51472105

BibTeX

@article{Zhang_2015, title={Two-dimensional boron–nitrogen–carbon monolayers with tunable direct band gaps}, volume={7}, ISSN={2040-3372}, url={http://dx.doi.org/10.1039/c5nr03344f}, DOI={10.1039/c5nr03344f}, number={28}, journal={Nanoscale}, publisher={Royal Society of Chemistry (RSC)}, author={Zhang, Miao and Gao, Guoying and Kutana, Alex and Wang, Yanchao and Zou, Xiaolong and Tse, John S. and Yakobson, Boris I. and Li, Hongdong and Liu, Hanyu and Ma, Yanming}, year={2015}, pages={12023–12029} }

JSON

{
  "indexed": {
    "date-parts": [
      [
        2025,
        7,
        7
      ]
    ],
    "date-time": "2025-07-07T16:10:30Z",
    "timestamp": 1751904630386,
    "version": "3.37.3"
  },
  "reference-count": 47,
  "publisher": "Royal Society of Chemistry (RSC)",
  "issue": "28",
  "funder": [
    {
      "DOI": "10.13039/501100001809",
      "name": "National Natural Science Foundation of China",
      "doi-asserted-by": "crossref",
      "award": [
        "51472105"
      ],
      "id": [
        {
          "id": "10.13039/501100001809",
          "id-type": "DOI",
          "asserted-by": "crossref"
        }
      ]
    }
  ],
  "content-domain": {
    "domain": [
      "rsc.org"
    ],
    "crossmark-restriction": true
  },
  "abstract": "<p>Two-dimensional boron\u2013nitrogen\u2013carbon monolayers were predicted with tunable direct band gaps using calypso and cluster-expansion methologies.</p>",
  "DOI": "10.1039/c5nr03344f",
  "type": "journal-article",
  "created": {
    "date-parts": [
      [
        2015,
        6,
        15
      ]
    ],
    "date-time": "2015-06-15T10:03:16Z",
    "timestamp": 1434362596000
  },
  "page": "12023-12029",
  "update-policy": "https://doi.org/10.1039/rsc_crossmark_policy",
  "source": "Crossref",
  "is-referenced-by-count": 84,
  "title": "Two-dimensional boron\u2013nitrogen\u2013carbon monolayers with tunable direct band gaps",
  "prefix": "10.1039",
  "volume": "7",
  "author": [
    {
      "given": "Miao",
      "family": "Zhang",
      "sequence": "first",
      "affiliation": [
        {
          "name": "State Key Laboratory of Superhard Materials"
        },
        {
          "name": "Jilin University"
        },
        {
          "name": "Changchun 130012, China"
        },
        {
          "name": "College of Physics"
        },
        {
          "name": "Beihua University"
        }
      ]
    },
    {
      "given": "Guoying",
      "family": "Gao",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Material Science and Nanoengineering"
        },
        {
          "name": "Rice University"
        },
        {
          "name": "Houston, USA"
        }
      ]
    },
    {
      "given": "Alex",
      "family": "Kutana",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Material Science and Nanoengineering"
        },
        {
          "name": "Rice University"
        },
        {
          "name": "Houston, USA"
        }
      ]
    },
    {
      "given": "Yanchao",
      "family": "Wang",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "State Key Laboratory of Superhard Materials"
        },
        {
          "name": "Jilin University"
        },
        {
          "name": "Changchun 130012, China"
        }
      ]
    },
    {
      "given": "Xiaolong",
      "family": "Zou",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Material Science and Nanoengineering"
        },
        {
          "name": "Rice University"
        },
        {
          "name": "Houston, USA"
        }
      ]
    },
    {
      "given": "John S.",
      "family": "Tse",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "State Key Laboratory of Superhard Materials"
        },
        {
          "name": "Jilin University"
        },
        {
          "name": "Changchun 130012, China"
        },
        {
          "name": "Department of Physics and Engineering Physics"
        },
        {
          "name": "University of Saskatchewan"
        }
      ]
    },
    {
      "given": "Boris I.",
      "family": "Yakobson",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Material Science and Nanoengineering"
        },
        {
          "name": "Rice University"
        },
        {
          "name": "Houston, USA"
        }
      ]
    },
    {
      "given": "Hongdong",
      "family": "Li",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "State Key Laboratory of Superhard Materials"
        },
        {
          "name": "Jilin University"
        },
        {
          "name": "Changchun 130012, China"
        }
      ]
    },
    {
      "given": "Hanyu",
      "family": "Liu",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Department of Physics and Engineering Physics"
        },
        {
          "name": "University of Saskatchewan"
        },
        {
          "name": "Saskatoon, Canada"
        },
        {
          "name": "Geophysical Laboratory"
        },
        {
          "name": "Carnegie Institution of Washington"
        }
      ]
    },
    {
      "given": "Yanming",
      "family": "Ma",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "State Key Laboratory of Superhard Materials"
        },
        {
          "name": "Jilin University"
        },
        {
          "name": "Changchun 130012, China"
        }
      ]
    }
  ],
  "member": "292",
  "published-online": {
    "date-parts": [
      [
        2015
      ]
    ]
  },
  "reference": [
    {
      "key": "C5NR03344F-(cit1)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "1539",
      "DOI": "10.1021/nn9018762",
      "volume": "4",
      "author": "Nag",
      "year": "2010",
      "journal-title": "ACS Nano"
    },
    {
      "key": "C5NR03344F-(cit2)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "064105",
      "DOI": "10.1103/PhysRevB.81.064105",
      "volume": "81",
      "author": "Almahmoud",
      "year": "2010",
      "journal-title": "Phys. Rev. B: Condens. Matter"
    },
    {
      "key": "C5NR03344F-(cit3)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "085442",
      "DOI": "10.1103/PhysRevB.81.085442",
      "volume": "81",
      "author": "Zhou",
      "year": "2010",
      "journal-title": "Phys. Rev. B: Condens. Matter"
    },
    {
      "key": "C5NR03344F-(cit4)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "136805",
      "DOI": "10.1103/PhysRevLett.105.136805",
      "volume": "105",
      "author": "Mak",
      "year": "2010",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "C5NR03344F-(cit5)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "74",
      "DOI": "10.1021/nn2024557",
      "volume": "6",
      "author": "Yin",
      "year": "2011",
      "journal-title": "ACS Nano"
    },
    {
      "key": "C5NR03344F-(cit6)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "1418",
      "DOI": "10.1103/PhysRevLett.55.1418",
      "volume": "55",
      "author": "Hybertsen",
      "year": "1985",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "C5NR03344F-(cit7)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "163",
      "DOI": "10.1038/nmat4363",
      "volume": "14",
      "author": "Kim",
      "year": "2015",
      "journal-title": "Nat. Mater."
    },
    {
      "key": "C5NR03344F-(cit8)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "121204",
      "DOI": "10.1103/PhysRevB.86.121204",
      "volume": "86",
      "author": "Botti",
      "year": "2012",
      "journal-title": "Phys. Rev. B: Condens. Matter"
    },
    {
      "key": "C5NR03344F-(cit9)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "118702",
      "DOI": "10.1103/PhysRevLett.110.118702",
      "volume": "110",
      "author": "Xiang",
      "year": "2013",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "C5NR03344F-(cit10)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "9826",
      "DOI": "10.1021/ja5035792",
      "volume": "136",
      "author": "Wang",
      "year": "2014",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "C5NR03344F-(cit11)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "15992",
      "DOI": "10.1021/ja507147p",
      "volume": "136",
      "author": "Luo",
      "year": "2014",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "C5NR03344F-(cit12)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "105",
      "DOI": "10.1016/j.elspec.2005.09.004",
      "volume": "150",
      "author": "Kazmerski",
      "year": "2006",
      "journal-title": "J. Electron Spectrosc. Relat. Phenom."
    },
    {
      "key": "C5NR03344F-(cit13)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "075403",
      "DOI": "10.1103/PhysRevB.77.075403",
      "volume": "77",
      "author": "Zhang",
      "year": "2008",
      "journal-title": "Phys. Rev. B: Condens. Matter"
    },
    {
      "key": "C5NR03344F-(cit14)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "6381",
      "DOI": "10.1039/c3nr01180a",
      "volume": "5",
      "author": "Zhang",
      "year": "2013",
      "journal-title": "Nanoscale"
    },
    {
      "key": "C5NR03344F-(cit15)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "430",
      "DOI": "10.1038/nmat2711",
      "volume": "9",
      "author": "Ci",
      "year": "2010",
      "journal-title": "Nat. Mater."
    },
    {
      "key": "C5NR03344F-(cit16)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "3193",
      "DOI": "10.1038/ncomms4193",
      "volume": "5",
      "author": "Gong",
      "year": "2014",
      "journal-title": "Nat. Commun."
    },
    {
      "key": "C5NR03344F-(cit17)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "2681",
      "DOI": "10.1038/ncomms3681",
      "volume": "4",
      "author": "Lu",
      "year": "2013",
      "journal-title": "Nat. Commun."
    },
    {
      "key": "C5NR03344F-(cit18)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "084712",
      "DOI": "10.1063/1.2971187",
      "volume": "129",
      "author": "Kan",
      "year": "2008",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "C5NR03344F-(cit19)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "3572",
      "DOI": "10.1021/jp110217t",
      "volume": "115",
      "author": "Lu",
      "year": "2011",
      "journal-title": "J. Phys. Chem. C"
    },
    {
      "key": "C5NR03344F-(cit20)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "3113",
      "DOI": "10.1021/nl2011142",
      "volume": "11",
      "author": "Liu",
      "year": "2011",
      "journal-title": "Nano Lett."
    },
    {
      "key": "C5NR03344F-(cit21)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "7281",
      "DOI": "10.1103/PhysRevB.57.7281",
      "volume": "57",
      "author": "Rapcewicz",
      "year": "1998",
      "journal-title": "Phys. Rev. B: Condens. Matter"
    },
    {
      "key": "C5NR03344F-(cit22)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "9889",
      "DOI": "10.1021/jp200671p",
      "volume": "115",
      "author": "Bhowmick",
      "year": "2011",
      "journal-title": "J. Phys. Chem. C"
    },
    {
      "key": "C5NR03344F-(cit23)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "094116",
      "DOI": "10.1103/PhysRevB.82.094116",
      "volume": "82",
      "author": "Wang",
      "year": "2010",
      "journal-title": "Phys. Rev. B: Condens. Matter"
    },
    {
      "key": "C5NR03344F-(cit24)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "224108",
      "DOI": "10.1063/1.4769731",
      "volume": "137",
      "author": "Wang",
      "year": "2012",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "C5NR03344F-(cit25)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "334",
      "DOI": "10.1016/0378-4371(84)90096-7",
      "volume": "128",
      "author": "Sanchez",
      "year": "1984",
      "journal-title": "Physica A"
    },
    {
      "key": "C5NR03344F-(cit26)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "41",
      "DOI": "10.1016/0022-3697(95)00088-7",
      "volume": "57",
      "author": "Nozaki",
      "year": "1996",
      "journal-title": "J. Phys. Chem. Solids"
    },
    {
      "key": "C5NR03344F-(cit27)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "106",
      "DOI": "10.1021/jz502093c",
      "volume": "6",
      "author": "Shi",
      "year": "2014",
      "journal-title": "J. Phys. Chem. Lett."
    },
    {
      "key": "C5NR03344F-(cit28)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "041404",
      "DOI": "10.1103/PhysRevB.89.041404",
      "volume": "89",
      "author": "Mohr",
      "year": "2014",
      "journal-title": "Phys. Rev. B: Condens. Matter"
    },
    {
      "key": "C5NR03344F-(cit29)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "2441",
      "DOI": "10.1021/nl3004754",
      "volume": "12",
      "author": "Penev",
      "year": "2012",
      "journal-title": "Nano Lett."
    },
    {
      "key": "C5NR03344F-(cit30)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "7443",
      "DOI": "10.1021/nn302696v",
      "volume": "6",
      "author": "Wu",
      "year": "2012",
      "journal-title": "ACS Nano"
    },
    {
      "key": "C5NR03344F-(cit31)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "932",
      "DOI": "10.1126/science.1144216",
      "volume": "317",
      "author": "Kubota",
      "year": "2007",
      "journal-title": "Science"
    },
    {
      "key": "C5NR03344F-(cit32)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "DOI": "10.1063/1.2204597",
      "volume": "124",
      "author": "Heyd",
      "year": "2006",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "C5NR03344F-(cit33)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "5820",
      "DOI": "10.1039/C4NR00177J",
      "volume": "6",
      "author": "Kutana",
      "year": "2014",
      "journal-title": "Nanoscale"
    },
    {
      "key": "C5NR03344F-(cit34)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "510",
      "DOI": "10.1063/1.1736034",
      "volume": "32",
      "author": "Shockley",
      "year": "1961",
      "journal-title": "J. Appl. Phys."
    },
    {
      "key": "C5NR03344F-(cit35)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "718",
      "DOI": "10.1126/science.319.5864.718",
      "volume": "319",
      "author": "Service",
      "year": "2008",
      "journal-title": "Science"
    },
    {
      "key": "C5NR03344F-(cit36)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "7248",
      "DOI": "10.1002/anie.201403833",
      "volume": "53",
      "author": "Li",
      "year": "2014",
      "journal-title": "Angew. Chem., Int. Ed."
    },
    {
      "key": "C5NR03344F-(cit37)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "145501",
      "DOI": "10.1103/PhysRevLett.106.145501",
      "volume": "106",
      "author": "Zhu",
      "year": "2011",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "C5NR03344F-(cit38)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "015503",
      "DOI": "10.1103/PhysRevLett.106.015503",
      "volume": "106",
      "author": "Lv",
      "year": "2011",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "C5NR03344F-(cit39)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "136403",
      "DOI": "10.1103/PhysRevLett.110.136403",
      "volume": "110",
      "author": "Li",
      "year": "2013",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "C5NR03344F-(cit40)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "175502",
      "DOI": "10.1103/PhysRevLett.109.175502",
      "volume": "109",
      "author": "Wang",
      "year": "2012",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "C5NR03344F-(cit41)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "17953",
      "DOI": "10.1103/PhysRevB.50.17953",
      "volume": "50",
      "author": "Blochl",
      "year": "1994",
      "journal-title": "Phys. Rev. B: Condens. Matter"
    },
    {
      "key": "C5NR03344F-(cit42)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "1758",
      "DOI": "10.1103/PhysRevB.59.1758",
      "volume": "59",
      "author": "Kresse",
      "year": "1999",
      "journal-title": "Phys. Rev. B: Condens. Matter"
    },
    {
      "key": "C5NR03344F-(cit43)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "11169",
      "DOI": "10.1103/PhysRevB.54.11169",
      "volume": "54",
      "author": "Kresse",
      "year": "1996",
      "journal-title": "Phys. Rev. B: Condens. Matter"
    },
    {
      "key": "C5NR03344F-(cit44)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "3865",
      "DOI": "10.1103/PhysRevLett.77.3865",
      "volume": "77",
      "author": "Perdew",
      "year": "1996",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "C5NR03344F-(cit45)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "8207",
      "DOI": "10.1063/1.1564060",
      "volume": "118",
      "author": "Heyd",
      "year": "2003",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "C5NR03344F-(cit46)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "134106",
      "DOI": "10.1103/PhysRevB.78.134106",
      "volume": "78",
      "author": "Togo",
      "year": "2008",
      "journal-title": "Phys. Rev. B: Condens. Matter"
    },
    {
      "key": "C5NR03344F-(cit47)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "539",
      "DOI": "10.1016/S0364-5916(02)80006-2",
      "volume": "26",
      "author": "Van de Walle",
      "year": "2002",
      "journal-title": "CALPHAD"
    }
  ],
  "container-title": "Nanoscale",
  "original-title": [],
  "language": "en",
  "link": [
    {
      "URL": "http://pubs.rsc.org/en/content/articlepdf/2015/NR/C5NR03344F",
      "content-type": "unspecified",
      "content-version": "vor",
      "intended-application": "similarity-checking"
    }
  ],
  "deposited": {
    "date-parts": [
      [
        2024,
        4,
        17
      ]
    ],
    "date-time": "2024-04-17T21:19:35Z",
    "timestamp": 1713388775000
  },
  "score": 1,
  "resource": {
    "primary": {
      "URL": "https://xlink.rsc.org/?DOI=C5NR03344F"
    }
  },
  "subtitle": [],
  "short-title": [],
  "issued": {
    "date-parts": [
      [
        2015
      ]
    ]
  },
  "references-count": 47,
  "journal-issue": {
    "issue": "28",
    "published-print": {
      "date-parts": [
        [
          2015
        ]
      ]
    }
  },
  "URL": "http://dx.doi.org/10.1039/C5NR03344F",
  "relation": {},
  "ISSN": [
    "2040-3364",
    "2040-3372"
  ],
  "subject": [],
  "container-title-short": "Nanoscale",
  "published": {
    "date-parts": [
      [
        2015
      ]
    ]
  },
  "assertion": [
    {
      "value": "This document is CrossCheck deposited",
      "name": "crosscheck",
      "explanation": {
        "URL": "http://www.crossref.org/crosscheck/index.html"
      },
      "group": {
        "name": "crosscheck",
        "label": "CROSSCHECK"
      }
    },
    {
      "value": "Supplementary Information",
      "URL": "http://dx.doi.org/10.1039/C5NR03344F",
      "name": "related_data",
      "group": {
        "name": "related_data",
        "label": "RELATED DATA"
      }
    },
    {
      "value": "The Royal Society of Chemistry has an exclusive publication licence for this journal",
      "name": "copyright_licence",
      "group": {
        "name": "copyright_licensing",
        "label": "COPYRIGHT AND LICENSING"
      }
    },
    {
      "value": "The accepted version of this article will be made freely available after a 12 month embargo period",
      "name": "copyright_licence",
      "label": "OPEN ACCESS",
      "group": {
        "name": "copyright_licensing",
        "label": "COPYRIGHT AND LICENSING"
      }
    },
    {
      "value": "Received 21 May 2015; Accepted 9 June 2015; Accepted Manuscript published 15 June 2015; Advance Article published 26 June 2015; Version of Record published 9 July 2015",
      "order": 1,
      "name": "history",
      "group": {
        "name": "publication_history",
        "label": "PUBLICATION HISTORY"
      }
    }
  ]
}