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Volumn 37, Issue 18, 1998, Pages 2527-2530

Silicon boron nitrides: Hypothetical polymorphs of Si3B3N7

Author keywords

Ceramics density functional calculations; Inorganic networks; Materials science; Solid state structures

Indexed keywords


EID: 0032476134     PISSN: 14337851     EISSN: None     Source Type: Journal    
DOI: 10.1002/(sici)1521-3773(19981002)37:18<2527::aid-anie2527>3.0.co;2-%23     Document Type: Article
Times cited : (34)

References (32)
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    • H.-P. Baldus, M. Jansen, Angew. Chem. 1997, 109, 338-354; Angew. Chem. Int. Ed. Engl. 1997, 36, 328-343.
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    • note
    • 4.
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    • note
    • The nitrogen atom which is to be discarded must not be already bonded to a boron atom.
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    • 7 requires at least 13 vertices in the unit cell, and a huge number of labeled graphs would result (a combinatorial explosion: M. M. Treacy, K. H. Randall, S. Rao, J. A. Perry, D. J. Chadi, Z. Kristall. 1997, 212, 768-791).
    • (1997) Z. Kristallogr. , vol.212 , pp. 553-558
    • Bader, M.1    Klee, W.E.2    Thimm, G.3
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    • 7 requires at least 13 vertices in the unit cell, and a huge number of labeled graphs would result (a combinatorial explosion: M. M. Treacy, K. H. Randall, S. Rao, J. A. Perry, D. J. Chadi, Z. Kristall. 1997, 212, 768-791).
    • (1997) Z. Kristall. , vol.212 , pp. 768-791
    • Treacy, M.M.1    Randall, K.H.2    Rao, S.3    Perry, J.A.4    Chadi, D.J.5
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    • 7 structures, those which cannot be derived by the construction principle described.
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    • These structures can be found in reference [13]. A useful compendium for open framework structures such as MAPO-39 is the Atlas of Zeolite Structure Types: W. M. Meier, D. H. Olson, Zeolites 1992, 12, 449-654.
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    • cut of 70 Ry. Integration over the Brillouin zone was done using special points. All calculations were carried out with the program fhi96md (M. Bockstedte, A. Kley, J. Neugebauer, M. Scheffler, Comp. Phys. Comm 1997, 107, 187-222). We optimized fully all structural parameters (atomic coordinates and cell constants) using a Car - Parinello scheme with damped Newton dynamics. A more complete description of the computational procedure will be given in a full paper.
    • (1990) Density Functional Theory
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    • cut of 70 Ry. Integration over the Brillouin zone was done using special points. All calculations were carried out with the program fhi96md (M. Bockstedte, A. Kley, J. Neugebauer, M. Scheffler, Comp. Phys. Comm 1997, 107, 187-222). We optimized fully all structural parameters (atomic coordinates and cell constants) using a Car - Parinello scheme with damped Newton dynamics. A more complete description of the computational procedure will be given in a full paper.
    • (1991) Phys. Rev. B , vol.43 , pp. 1993-2006
    • Troullier, N.1    Martins, J.L.2
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    • 85080624466 scopus 로고    scopus 로고
    • M. Fuchs, M. Scheffler, unpublished results
    • cut of 70 Ry. Integration over the Brillouin zone was done using special points. All calculations were carried out with the program fhi96md (M. Bockstedte, A. Kley, J. Neugebauer, M. Scheffler, Comp. Phys. Comm 1997, 107, 187-222). We optimized fully all structural parameters (atomic coordinates and cell constants) using a Car - Parinello scheme with damped Newton dynamics. A more complete description of the computational procedure will be given in a full paper.
  • 22
    • 0031362068 scopus 로고    scopus 로고
    • cut of 70 Ry. Integration over the Brillouin zone was done using special points. All calculations were carried out with the program fhi96md (M. Bockstedte, A. Kley, J. Neugebauer, M. Scheffler, Comp. Phys. Comm 1997, 107, 187-222). We optimized fully all structural parameters (atomic coordinates and cell constants) using a Car - Parinello scheme with damped Newton dynamics. A more complete description of the computational procedure will be given in a full paper.
    • (1997) Comp. Phys. Comm , vol.107 , pp. 187-222
    • Bockstedte, M.1    Kley, A.2    Neugebauer, J.3    Scheffler, M.4
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    • 85080599438 scopus 로고    scopus 로고
    • note
    • [6]
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    • b) A. Meller, H.-J. Füllgrabe, Angew. Chem. 1975, 87, 382-383; Angew. Chem. Int. Ed. Engl. 1975, 14, 359-360.
    • (1975) Angew. Chem. Int. Ed. Engl. , vol.14 , pp. 359-360
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    • 4, 1.713 and 1.716 Å, respectively (experimental values: 1.738 Å (I. Kohatsu, J. W. McCauley, Mat. Res. Bull. 1974, 9, 917-920) and 1.732 Å (R. Grün, Acta Crystallogr. Sect. B 1979, 35, 800-804), respectively).
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    • 4, 1.713 and 1.716 Å, respectively (experimental values: 1.738 Å (I. Kohatsu, J. W. McCauley, Mat. Res. Bull. 1974, 9, 917-920) and 1.732 Å (R. Grün, Acta Crystallogr. Sect. B 1979, 35, 800-804), respectively).
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    • Grün, R.1
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    • WILEY-VCH, Weinheim, chap. 6
    • There is no a priori correlation between bulk modulus and hardness. Nevertheless, for an isotropic material both values are found empirically to be proportional to each other, as long as no plastic deformations occur: R. G. Pearson, Chemical Hardness, WILEY-VCH, Weinheim, 1997, chap. 6.
    • (1997) Chemical Hardness
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* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.