DOI: 10.1021/ic5030235. Theoretical Predictions of Novel Superconducting Phases of BaGe<sub>3</sub> Stable at Atmospheric and High Pressures

Theoretical Predictions of Novel Superconducting Phases of BaGe3 Stable at Atmospheric and High Pressures

10.1021/ic5030235

Crossref journal-article

American Chemical Society (ACS)

Inorganic Chemistry (316)

Bibliography

Zurek, E., & Yao, Y. (2015). Theoretical Predictions of Novel Superconducting Phases of BaGe3 Stable at Atmospheric and High Pressures. Inorganic Chemistry, 54(6), 2875â2884.

Authors 2

Eva Zurek (first)
Yansun Yao (additional)

References 67 Referenced 18

10.1103/PhysRevB.34.362 / Phys. Rev. B by Menoni C. S. (1986)
10.1103/PhysRevB.53.R2907 / Phys. Rev. B by Nelmes R. J. (1996)
10.1103/PhysRevLett.56.1944 / Phys. Rev. Lett. by Vohra Y. K. (1986)
10.1103/PhysRevB.62.R10603 / Phys. Rev. B by Takemura K. (2000)
10.1016/0031-9163(65)90473-7 / Phys. Lett. by Buckel W. (1965)
10.1038/nature05145 / Nature by Guloy A. M. (2006)
{'key': 'ref7/cit7', 'first-page': '237001-1', 'volume': '102', 'author': 'Cui H. B.', 'year': '2009', 'journal-title': 'Phys. Rev. Lett.'} / Phys. Rev. Lett. by Cui H. B. (2009)
10.1126/science.139.3552.340 / Science by Bundy F. P. (1963)
10.1103/PhysRevB.48.9883 / Phys. Rev. B by Nelmes R. J. (1993)
{'key': 'ref10/cit10', 'first-page': '085502-1', 'volume': '110', 'author': 'Johnson B. C.', 'year': '2013', 'journal-title': 'Phys. Rev. Lett.'} / Phys. Rev. Lett. by Johnson B. C. (2013)
10.1002/anie.200800914 / Angew. Chem., Int. Ed. by Schwarz U. (2008)
10.1038/srep01466 / Sci. Rep. by Selli D. (2013)
{'key': 'ref13/cit13', 'first-page': '135502-1', 'volume': '106', 'author': 'Chen X.-J.', 'year': '2011', 'journal-title': 'Phys. Rev. Lett.'} / Phys. Rev. Lett. by Chen X.-J. (2011)
10.1021/ic2021484 / Inorg. Chem. by Bobev S. (2012)
10.1016/j.jssc.2004.06.018 / J. Solid State Chem. by Bobev S. (2004)
10.1016/0022-5088(80)90299-4 / J. Less-Common Met. by Evers J. (1980)
10.1021/ic0485615 / Inorg. Chem. by Fukuoka H. (2005)
10.1021/ja3042838 / J. Am. Chem. Soc. by Suen N. T. (2012)
10.1016/j.jssc.2012.03.008 / J. Solid-State Chem. by Siggelkow L. (2012)
10.1246/bcsj.20090310 / Bull. Chem. Soc. Jpn. by Fukuoka S. (2010)
10.1098/rsta.2009.0270 / Philos. Trans. R. Soc. A by Scharfe S. (2010)
10.1002/anie.201001630 / Angew. Chem., Int. Ed. by Scharfe S. (2011)
10.1016/j.jssc.2006.05.008 / J. Solid-State Chem. by Budnyk S. (2006)
10.1021/jp206207c / J. Phys. Chem. C by Harada M. (2012)
10.1002/1521-3749(200109)627:9<2211::AID-ZAAC2211>3.0.CO;2-2 / Anorg. Allg. Chem. by Zürcher F. (2001)
10.1021/ic010804v / Inorg. Chem. by Klem M. T. (2001)
{'volume-title': 'Chemistry, Structure and Bonding of Zintl Phases and Ions', 'year': '1996', 'author': 'Kauzlarich S. M.', 'key': 'ref27/cit27'} / Chemistry, Structure and Bonding of Zintl Phases and Ions by Kauzlarich S. M. (1996)
10.1006/jssc.1993.1280 / J. Solid-State Chem. by Albert K. (1993)
10.1016/j.jssc.2009.05.018 / J. Solid-State Chem. by Fukuoka H. (2009)
10.1103/PhysRevB.67.094501 / Phys. Rev. B by Fukuoka H. (2003)
10.1021/ic5021065 / Inorg. Chem. by Akselrud L. (2014)
10.1021/ic502396p / Inorg. Chem. by Castillo R. (2015)
10.1021/ic200826d / Inorg. Chem. by Fukuoka H. (2011)
10.1021/ic102077k / Inorg. Chem. by Fukuoka H. (2011)
10.1021/ic300576a / Inorg. Chem. by Schnelle W. (2012)
10.1021/ja3055194 / J. Am. Chem. Soc. by Schwarz U. (2012)
10.1016/j.cpc.2010.07.048 / Comput. Phys. Commun. by Lonie D. C. (2011)
10.1103/PhysRevB.75.174103 / Phys. Rev. B by Katzke H. (2007)
10.1103/PhysRevB.73.134105 / Phys. Rev. B by Katzke H. (2006)
10.1002/anie.199726831 / Angew. Chem., Int. Ed. Engl. by Fässler T. F. (1997)
10.1039/C4CP04445B / Phys. Chem. Chem. Phys. by Zurek E. (2015)
10.1016/j.cpc.2011.11.007 / Comput. Phys. Commun. by Lonie D. C. (2012)
10.1021/jp507813y / J. Phys. Chem. C by Gao G. (2014)
10.1007/s00214-003-0485-8 / Theor. Chem. Acc. by Gagliardi L. (2003)
10.1021/nn800022d / ACS Nano by Zurek E. (2008)
10.1103/PhysRev.167.331 / Phys. Rev. by McMillan W. L. (1968)
10.1103/PhysRevB.12.905 / Phys. Rev. B by Allen P. B. (1975)
{'key': 'ref48/cit48', 'first-page': '966', 'volume': '38', 'author': 'Eliashberg G. M.', 'year': '1960', 'journal-title': 'Zh. Eksp. Teor. Fiz.'} / Zh. Eksp. Teor. Fiz. by Eliashberg G. M. (1960)
{'key': 'ref49/cit49', 'first-page': '054524 (1–11)', 'volume': '79', 'author': 'Yao Y.', 'year': '2009', 'journal-title': 'Phys. Rev. B'} / Phys. Rev. B by Yao Y. (2009)
10.1103/PhysRevLett.92.187002 / Phys. Rev. Lett. by Ashcroft N. W. (2004)
10.1103/PhysRevB.34.4552 / Phys. Rev. B by Chang K. J. (1986)
{'key': 'ref52/cit52', 'first-page': '087005 (1–4)', 'volume': '87', 'author': 'Liu A. Y.', 'year': '2001', 'journal-title': 'Phys. Rev. Lett.'} / Phys. Rev. Lett. by Liu A. Y. (2001)
10.1016/j.cpc.2011.06.003 / Comput. Phys. Commun. by Lonie D. C. (2011)
10.1107/S0365110X64002547 / Acta Crystallogr. by Sands D. E. (1964)
10.1002/zaac.201100012 / Z. Anorg. Allg. Chem. by Wendorff M. (2011)
10.1103/PhysRevB.47.558 / Phys. Rev. B by Kresse G. (1993)
10.1103/PhysRevB.50.17953 / Phys. Rev. B by Blöchl P. E. (1994)
10.1103/PhysRevLett.77.3865 / Phys. Rev. Lett. by Perdew J. P. (1996)
{'key': 'ref59/cit59', 'first-page': '395502 (1–19)', 'volume': '21', 'author': 'Giannozzi P.', 'year': '2009', 'journal-title': 'J. Phys.: Condens. Matter'} / J. Phys.: Condens. Matter by Giannozzi P. (2009)
10.1103/PhysRevB.43.1993 / Phys. Rev. B by Troullier N. (1991)
10.1016/j.cpc.2009.07.007 / Comput. Phys. Commun. by Gonze X. (2009)
10.1103/PhysRevB.12.3060 / Phys. Rev. B by Andersen O. K. (1975)
10.1103/PhysRevLett.53.2571 / Phys. Rev. Lett. by Andersen O. K. (1984)
10.1139/p80-159 / Can. J. Phys. by Vosko S. H. (1980)
10.1103/PhysRevB.33.8800 / Phys. Rev. B by Perdew J. P. (1986)
10.1002/jcc.1056 / J. Comput. Chem. by te Velde G. (2001)
Baerends, E. J.; Autschbach, J.; Bérces, A.; Bickelhaupt, F. M.; Bo, C.; Boerrigter, P. M.; Cavallo, L.; Chong, D. P.; Deng, L.; Dickson, R. M.ADF2010.01;http://www.scm.com.

Dates

Type	When
Created	10 years, 5 months ago (March 2, 2015, 9:39 a.m.)
Deposited	2 years, 4 months ago (April 13, 2023, 9:36 p.m.)
Indexed	1 month, 4 weeks ago (July 2, 2025, 2:15 p.m.)
Issued	10 years, 5 months ago (March 2, 2015)
Published	10 years, 5 months ago (March 2, 2015)
Published Online	10 years, 5 months ago (March 2, 2015)
Published Print	10 years, 5 months ago (March 16, 2015)

Funders 3

Division of Materials Research 10.13039/100000078
Region: Americas
gov (National government)
Labels4
1. NSF Division of Materials Research
2. Materials Research
3. DMR
4. MPS/DMR
Awards1
1. 1005413
Alfred P. Sloan Foundation 10.13039/100000879
Region: Americas
pri (Trusts, charities, foundations (both public and private))
Labels4
1. The Alfred P. Sloan Foundation
2. Alfred P Sloan Foundation
3. Sloan Foundation
4. APSF
Natural Sciences and Engineering Research Council of Canada 10.13039/501100000038
Region: Americas
gov (National government)
Labels3
1. Conseil de Recherches en Sciences Naturelles et en Génie du Canada
2. NSERC
3. CRSNG

BibTeX

@article{Zurek_2015, title={Theoretical Predictions of Novel Superconducting Phases of BaGe3 Stable at Atmospheric and High Pressures}, volume={54}, ISSN={1520-510X}, url={http://dx.doi.org/10.1021/ic5030235}, DOI={10.1021/ic5030235}, number={6}, journal={Inorganic Chemistry}, publisher={American Chemical Society (ACS)}, author={Zurek, Eva and Yao, Yansun}, year={2015}, month=mar, pages={2875–2884} }

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      "DOI": "10.1103/PhysRevB.34.362",
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      "key": "ref2/cit2",
      "doi-asserted-by": "crossref",
      "first-page": "R2907",
      "DOI": "10.1103/PhysRevB.53.R2907",
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    },
    {
      "key": "ref3/cit3",
      "doi-asserted-by": "crossref",
      "first-page": "1944",
      "DOI": "10.1103/PhysRevLett.56.1944",
      "volume": "56",
      "author": "Vohra Y. K.",
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      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "ref4/cit4",
      "doi-asserted-by": "crossref",
      "first-page": "R10603",
      "DOI": "10.1103/PhysRevB.62.R10603",
      "volume": "62",
      "author": "Takemura K.",
      "year": "2000",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "ref5/cit5",
      "doi-asserted-by": "crossref",
      "first-page": "187",
      "DOI": "10.1016/0031-9163(65)90473-7",
      "volume": "17",
      "author": "Buckel W.",
      "year": "1965",
      "journal-title": "Phys. Lett."
    },
    {
      "key": "ref6/cit6",
      "doi-asserted-by": "crossref",
      "first-page": "320",
      "DOI": "10.1038/nature05145",
      "volume": "443",
      "author": "Guloy A. M.",
      "year": "2006",
      "journal-title": "Nature"
    },
    {
      "key": "ref7/cit7",
      "first-page": "237001-1",
      "volume": "102",
      "author": "Cui H. B.",
      "year": "2009",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "ref8/cit8",
      "doi-asserted-by": "crossref",
      "first-page": "340",
      "DOI": "10.1126/science.139.3552.340",
      "volume": "139",
      "author": "Bundy F. P.",
      "year": "1963",
      "journal-title": "Science"
    },
    {
      "key": "ref9/cit9",
      "doi-asserted-by": "crossref",
      "first-page": "R9883",
      "DOI": "10.1103/PhysRevB.48.9883",
      "volume": "48",
      "author": "Nelmes R. J.",
      "year": "1993",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "ref10/cit10",
      "first-page": "085502-1",
      "volume": "110",
      "author": "Johnson B. C.",
      "year": "2013",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "ref11/cit11",
      "doi-asserted-by": "crossref",
      "first-page": "6790",
      "DOI": "10.1002/anie.200800914",
      "volume": "47",
      "author": "Schwarz U.",
      "year": "2008",
      "journal-title": "Angew. Chem., Int. Ed."
    },
    {
      "key": "ref12/cit12",
      "doi-asserted-by": "crossref",
      "first-page": "1466-1",
      "DOI": "10.1038/srep01466",
      "volume": "3",
      "author": "Selli D.",
      "year": "2013",
      "journal-title": "Sci. Rep."
    },
    {
      "key": "ref13/cit13",
      "first-page": "135502-1",
      "volume": "106",
      "author": "Chen X.-J.",
      "year": "2011",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "ref14/cit14",
      "doi-asserted-by": "crossref",
      "first-page": "620",
      "DOI": "10.1021/ic2021484",
      "volume": "51",
      "author": "Bobev S.",
      "year": "2012",
      "journal-title": "Inorg. Chem."
    },
    {
      "key": "ref15/cit15",
      "doi-asserted-by": "crossref",
      "first-page": "3545",
      "DOI": "10.1016/j.jssc.2004.06.018",
      "volume": "177",
      "author": "Bobev S.",
      "year": "2004",
      "journal-title": "J. Solid State Chem."
    },
    {
      "key": "ref16/cit16",
      "doi-asserted-by": "crossref",
      "first-page": "399",
      "DOI": "10.1016/0022-5088(80)90299-4",
      "volume": "69",
      "author": "Evers J.",
      "year": "1980",
      "journal-title": "J. Less-Common Met."
    },
    {
      "key": "ref17/cit17",
      "doi-asserted-by": "crossref",
      "first-page": "1460",
      "DOI": "10.1021/ic0485615",
      "volume": "44",
      "author": "Fukuoka H.",
      "year": "2005",
      "journal-title": "Inorg. Chem."
    },
    {
      "key": "ref18/cit18",
      "doi-asserted-by": "crossref",
      "first-page": "12708",
      "DOI": "10.1021/ja3042838",
      "volume": "134",
      "author": "Suen N. T.",
      "year": "2012",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "ref19/cit19",
      "doi-asserted-by": "crossref",
      "first-page": "76",
      "DOI": "10.1016/j.jssc.2012.03.008",
      "volume": "191",
      "author": "Siggelkow L.",
      "year": "2012",
      "journal-title": "J. Solid-State Chem."
    },
    {
      "key": "ref20/cit20",
      "doi-asserted-by": "crossref",
      "first-page": "323",
      "DOI": "10.1246/bcsj.20090310",
      "volume": "83",
      "author": "Fukuoka S.",
      "year": "2010",
      "journal-title": "Bull. Chem. Soc. Jpn."
    },
    {
      "key": "ref21/cit21",
      "doi-asserted-by": "crossref",
      "first-page": "1265",
      "DOI": "10.1098/rsta.2009.0270",
      "volume": "368",
      "author": "Scharfe S.",
      "year": "2010",
      "journal-title": "Philos. Trans. R. Soc. A"
    },
    {
      "key": "ref22/cit22",
      "doi-asserted-by": "crossref",
      "first-page": "3630",
      "DOI": "10.1002/anie.201001630",
      "volume": "50",
      "author": "Scharfe S.",
      "year": "2011",
      "journal-title": "Angew. Chem., Int. Ed."
    },
    {
      "key": "ref23/cit23",
      "doi-asserted-by": "crossref",
      "first-page": "2329",
      "DOI": "10.1016/j.jssc.2006.05.008",
      "volume": "179",
      "author": "Budnyk S.",
      "year": "2006",
      "journal-title": "J. Solid-State Chem."
    },
    {
      "key": "ref24/cit24",
      "doi-asserted-by": "crossref",
      "first-page": "2153",
      "DOI": "10.1021/jp206207c",
      "volume": "116",
      "author": "Harada M.",
      "year": "2012",
      "journal-title": "J. Phys. Chem. C"
    },
    {
      "key": "ref25/cit25",
      "doi-asserted-by": "crossref",
      "first-page": "2211",
      "DOI": "10.1002/1521-3749(200109)627:9<2211::AID-ZAAC2211>3.0.CO;2-2",
      "volume": "627",
      "author": "Z\u00fcrcher F.",
      "year": "2001",
      "journal-title": "Anorg. Allg. Chem."
    },
    {
      "key": "ref26/cit26",
      "doi-asserted-by": "crossref",
      "first-page": "7020",
      "DOI": "10.1021/ic010804v",
      "volume": "40",
      "author": "Klem M. T.",
      "year": "2001",
      "journal-title": "Inorg. Chem."
    },
    {
      "volume-title": "Chemistry, Structure and Bonding of Zintl Phases and Ions",
      "year": "1996",
      "author": "Kauzlarich S. M.",
      "key": "ref27/cit27"
    },
    {
      "key": "ref28/cit28",
      "doi-asserted-by": "crossref",
      "first-page": "201",
      "DOI": "10.1006/jssc.1993.1280",
      "volume": "106",
      "author": "Albert K.",
      "year": "1993",
      "journal-title": "J. Solid-State Chem."
    },
    {
      "key": "ref29/cit29",
      "doi-asserted-by": "crossref",
      "first-page": "2024",
      "DOI": "10.1016/j.jssc.2009.05.018",
      "volume": "182",
      "author": "Fukuoka H.",
      "year": "2009",
      "journal-title": "J. Solid-State Chem."
    },
    {
      "key": "ref30/cit30",
      "doi-asserted-by": "crossref",
      "first-page": "094501-1",
      "DOI": "10.1103/PhysRevB.67.094501",
      "volume": "67",
      "author": "Fukuoka H.",
      "year": "2003",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "ref31/cit31",
      "doi-asserted-by": "crossref",
      "first-page": "12699",
      "DOI": "10.1021/ic5021065",
      "volume": "53",
      "author": "Akselrud L.",
      "year": "2014",
      "journal-title": "Inorg. Chem."
    },
    {
      "key": "ref32/cit32",
      "doi-asserted-by": "crossref",
      "first-page": "1019",
      "DOI": "10.1021/ic502396p",
      "volume": "54",
      "author": "Castillo R.",
      "year": "2015",
      "journal-title": "Inorg. Chem."
    },
    {
      "key": "ref33/cit33",
      "doi-asserted-by": "crossref",
      "first-page": "6372",
      "DOI": "10.1021/ic200826d",
      "volume": "50",
      "author": "Fukuoka H.",
      "year": "2011",
      "journal-title": "Inorg. Chem."
    },
    {
      "key": "ref34/cit34",
      "doi-asserted-by": "crossref",
      "first-page": "3901",
      "DOI": "10.1021/ic102077k",
      "volume": "50",
      "author": "Fukuoka H.",
      "year": "2011",
      "journal-title": "Inorg. Chem."
    },
    {
      "key": "ref35/cit35",
      "doi-asserted-by": "crossref",
      "first-page": "5509",
      "DOI": "10.1021/ic300576a",
      "volume": "51",
      "author": "Schnelle W.",
      "year": "2012",
      "journal-title": "Inorg. Chem."
    },
    {
      "key": "ref36/cit36",
      "doi-asserted-by": "crossref",
      "first-page": "13558",
      "DOI": "10.1021/ja3055194",
      "volume": "134",
      "author": "Schwarz U.",
      "year": "2012",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "ref37/cit37",
      "doi-asserted-by": "crossref",
      "first-page": "372",
      "DOI": "10.1016/j.cpc.2010.07.048",
      "volume": "182",
      "author": "Lonie D. C.",
      "year": "2011",
      "journal-title": "Comput. Phys. Commun."
    },
    {
      "key": "ref38/cit38",
      "doi-asserted-by": "crossref",
      "first-page": "174103-1",
      "DOI": "10.1103/PhysRevB.75.174103",
      "volume": "75",
      "author": "Katzke H.",
      "year": "2007",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "ref39/cit39",
      "doi-asserted-by": "crossref",
      "first-page": "134105-1",
      "DOI": "10.1103/PhysRevB.73.134105",
      "volume": "73",
      "author": "Katzke H.",
      "year": "2006",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "ref40/cit40",
      "doi-asserted-by": "crossref",
      "first-page": "2683",
      "DOI": "10.1002/anie.199726831",
      "volume": "36",
      "author": "F\u00e4ssler T. F.",
      "year": "1997",
      "journal-title": "Angew. Chem., Int. Ed. Engl."
    },
    {
      "key": "ref41/cit41",
      "doi-asserted-by": "crossref",
      "first-page": "2917",
      "DOI": "10.1039/C4CP04445B",
      "volume": "17",
      "author": "Zurek E.",
      "year": "2015",
      "journal-title": "Phys. Chem. Chem. Phys."
    },
    {
      "key": "ref42/cit42",
      "doi-asserted-by": "crossref",
      "first-page": "690",
      "DOI": "10.1016/j.cpc.2011.11.007",
      "volume": "183",
      "author": "Lonie D. C.",
      "year": "2012",
      "journal-title": "Comput. Phys. Commun."
    },
    {
      "key": "ref43/cit43",
      "doi-asserted-by": "crossref",
      "first-page": "25167",
      "DOI": "10.1021/jp507813y",
      "volume": "118",
      "author": "Gao G.",
      "year": "2014",
      "journal-title": "J. Phys. Chem. C"
    },
    {
      "key": "ref44/cit44",
      "doi-asserted-by": "crossref",
      "first-page": "205",
      "DOI": "10.1007/s00214-003-0485-8",
      "volume": "110",
      "author": "Gagliardi L.",
      "year": "2003",
      "journal-title": "Theor. Chem. Acc."
    },
    {
      "key": "ref45/cit45",
      "doi-asserted-by": "crossref",
      "first-page": "1000",
      "DOI": "10.1021/nn800022d",
      "volume": "2",
      "author": "Zurek E.",
      "year": "2008",
      "journal-title": "ACS Nano"
    },
    {
      "key": "ref46/cit46",
      "doi-asserted-by": "crossref",
      "first-page": "331",
      "DOI": "10.1103/PhysRev.167.331",
      "volume": "167",
      "author": "McMillan W. L.",
      "year": "1968",
      "journal-title": "Phys. Rev."
    },
    {
      "key": "ref47/cit47",
      "doi-asserted-by": "crossref",
      "first-page": "905",
      "DOI": "10.1103/PhysRevB.12.905",
      "volume": "12",
      "author": "Allen P. B.",
      "year": "1975",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "ref48/cit48",
      "first-page": "966",
      "volume": "38",
      "author": "Eliashberg G. M.",
      "year": "1960",
      "journal-title": "Zh. Eksp. Teor. Fiz."
    },
    {
      "key": "ref49/cit49",
      "first-page": "054524 (1\u201311)",
      "volume": "79",
      "author": "Yao Y.",
      "year": "2009",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "ref50/cit50",
      "doi-asserted-by": "crossref",
      "first-page": "187002 (1\u20134)",
      "DOI": "10.1103/PhysRevLett.92.187002",
      "volume": "92",
      "author": "Ashcroft N. W.",
      "year": "2004",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "ref51/cit51",
      "doi-asserted-by": "crossref",
      "first-page": "4552",
      "DOI": "10.1103/PhysRevB.34.4552",
      "volume": "34",
      "author": "Chang K. J.",
      "year": "1986",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "ref52/cit52",
      "first-page": "087005 (1\u20134)",
      "volume": "87",
      "author": "Liu A. Y.",
      "year": "2001",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "ref53/cit53",
      "doi-asserted-by": "crossref",
      "first-page": "2305",
      "DOI": "10.1016/j.cpc.2011.06.003",
      "volume": "182",
      "author": "Lonie D. C.",
      "year": "2011",
      "journal-title": "Comput. Phys. Commun."
    },
    {
      "key": "ref54/cit54",
      "doi-asserted-by": "crossref",
      "first-page": "986",
      "DOI": "10.1107/S0365110X64002547",
      "volume": "17",
      "author": "Sands D. E.",
      "year": "1964",
      "journal-title": "Acta Crystallogr."
    },
    {
      "key": "ref55/cit55",
      "doi-asserted-by": "crossref",
      "first-page": "1013",
      "DOI": "10.1002/zaac.201100012",
      "volume": "637",
      "author": "Wendorff M.",
      "year": "2011",
      "journal-title": "Z. Anorg. Allg. Chem."
    },
    {
      "key": "ref56/cit56",
      "doi-asserted-by": "crossref",
      "first-page": "R558",
      "DOI": "10.1103/PhysRevB.47.558",
      "volume": "47",
      "author": "Kresse G.",
      "year": "1993",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "ref57/cit57",
      "doi-asserted-by": "crossref",
      "first-page": "17953",
      "DOI": "10.1103/PhysRevB.50.17953",
      "volume": "50",
      "author": "Bl\u00f6chl P. E.",
      "year": "1994",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "ref58/cit58",
      "doi-asserted-by": "crossref",
      "first-page": "3865",
      "DOI": "10.1103/PhysRevLett.77.3865",
      "volume": "77",
      "author": "Perdew J. P.",
      "year": "1996",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "ref59/cit59",
      "first-page": "395502 (1\u201319)",
      "volume": "21",
      "author": "Giannozzi P.",
      "year": "2009",
      "journal-title": "J. Phys.: Condens. Matter"
    },
    {
      "key": "ref60/cit60",
      "doi-asserted-by": "crossref",
      "first-page": "1993",
      "DOI": "10.1103/PhysRevB.43.1993",
      "volume": "43",
      "author": "Troullier N.",
      "year": "1991",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "ref61/cit61",
      "doi-asserted-by": "crossref",
      "first-page": "2582",
      "DOI": "10.1016/j.cpc.2009.07.007",
      "volume": "180",
      "author": "Gonze X.",
      "year": "2009",
      "journal-title": "Comput. Phys. Commun."
    },
    {
      "key": "ref62/cit62",
      "doi-asserted-by": "crossref",
      "first-page": "3060",
      "DOI": "10.1103/PhysRevB.12.3060",
      "volume": "12",
      "author": "Andersen O. K.",
      "year": "1975",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "ref63/cit63",
      "doi-asserted-by": "crossref",
      "first-page": "2571",
      "DOI": "10.1103/PhysRevLett.53.2571",
      "volume": "53",
      "author": "Andersen O. K.",
      "year": "1984",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "ref64/cit64",
      "doi-asserted-by": "crossref",
      "first-page": "1200",
      "DOI": "10.1139/p80-159",
      "volume": "58",
      "author": "Vosko S. H.",
      "year": "1980",
      "journal-title": "Can. J. Phys."
    },
    {
      "key": "ref65/cit65",
      "doi-asserted-by": "crossref",
      "first-page": "R8800",
      "DOI": "10.1103/PhysRevB.33.8800",
      "volume": "33",
      "author": "Perdew J. P.",
      "year": "1986",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "ref66/cit66",
      "doi-asserted-by": "crossref",
      "first-page": "931",
      "DOI": "10.1002/jcc.1056",
      "volume": "22",
      "author": "te Velde G.",
      "year": "2001",
      "journal-title": "J. Comput. Chem."
    },
    {
      "key": "ref67/cit67",
      "unstructured": "Baerends, E. J.; Autschbach, J.; B\u00e9rces, A.; Bickelhaupt, F. M.; Bo, C.; Boerrigter, P. M.; Cavallo, L.; Chong, D. P.; Deng, L.; Dickson, R. M.ADF2010.01;http://www.scm.com."
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