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D'Arco, Ph., Sandrone, G., Dovesi, R., Orlando, R., Saunders, V.R. (1993) A quantum mechanical study of the perovskite structure type of MgSiO3. Physics and Chemistry of Minerals, 20 (6) doi:10.1007/bf00203110

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Reference TypeJournal (article/letter/editorial)
TitleA quantum mechanical study of the perovskite structure type of MgSiO3
JournalPhysics and Chemistry of Minerals
AuthorsD'Arco, Ph.Author
Sandrone, G.Author
Dovesi, R.Author
Orlando, R.Author
Saunders, V.R.Author
Year1993 (December)Volume20
Issue6
PublisherSpringer Science and Business Media LLC
DOIdoi:10.1007/bf00203110Search in ResearchGate
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Mindat Ref. ID152148Long-form Identifiermindat:1:5:152148:5
GUID0
Full ReferenceD'Arco, Ph., Sandrone, G., Dovesi, R., Orlando, R., Saunders, V.R. (1993) A quantum mechanical study of the perovskite structure type of MgSiO3. Physics and Chemistry of Minerals, 20 (6) doi:10.1007/bf00203110
Plain TextD'Arco, Ph., Sandrone, G., Dovesi, R., Orlando, R., Saunders, V.R. (1993) A quantum mechanical study of the perovskite structure type of MgSiO3. Physics and Chemistry of Minerals, 20 (6) doi:10.1007/bf00203110
In(1993, December) Physics and Chemistry of Minerals Vol. 20 (6) Springer Science and Business Media LLC

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D'Arco, Ph., Sandrone, G., Dovesi, R., Apr�, E., Saunders, V.R. (1994) A quantum-mechanical study of the relative stability under pressure of MgSiO3-ilmenite, MgSiO3-perovskite, and MgO-periclase+SiO2-stishovite assemblage. Physics and Chemistry of Minerals, 21 (5) doi:10.1007/bf00202092
Silvi, B., D'Arco, Ph., Saunders, V.R., Dovesi, R. (1991) Periodic Hartree-Fock study of minerals: Tetracoordinated silica polymorphs. Physics and Chemistry of Minerals, 17 (8) doi:10.1007/bf00202237
Civalleri, B., D'Arco, Ph., Orlando, R., Saunders, V.R., Dovesi, R. (2001) Hartree–Fock geometry optimisation of periodic systems with the Crystal code. Chemical Physics Letters, 348. 131-138 doi:10.1016/s0009-2614(01)01081-8
Fava, F Freyria, D'Arco, Ph, Orlando, R, Dovesi, R (1997) A quantum mechanical investigation of the electronic and magnetic properties of perovskite. Journal of Physics: Condensed Matter, 9 (2). 489-498 doi:10.1088/0953-8984/9/2/016
Demichelis, Raffaella, Noël, Yves, D'Arco, Philippe, Maschio, Lorenzo, Orlando, Roberto, Dovesi, Roberto (2010) Structure and energetics of imogolite: a quantum mechanical ab initio study with B3LYP hybrid functional. Journal of Materials Chemistry, 20. 10417pp. doi:10.1039/c0jm00771d
Prencipe, M., Pascale, F., Zicovich-Wilson, C. M., Saunders, V. R., Orlando, R., Dovesi, R. (2004) The vibrational spectrum of calcite (CaCO3): an ab initio quantum-mechanical calculation. Physics and Chemistry of Minerals, 31 (8) 559-564 doi:10.1007/s00269-004-0418-7
Salasco, L., Dovesi, R., Orlando, R., Causa, M., Saunders, V.R. (1991) A periodic ab initio extended basis set study of α-Al2O3. Molecular Physics, 72. 267-277 doi:10.1080/00268979100100201
Hemley, R. J., Jackson, M. D., Gordon, R. G. (1987) Theoretical study of the structure, lattice dynamics, and equations of state of perovskite-type MgSiO3 and CaSiO3. Physics and Chemistry of Minerals, 14 (1) 2-12 doi:10.1007/bf00311142
Silvi, B., Bouaziz, A., D'Arco, Ph. (1993) Pseudopotential periodic Hartree-Fock study of Mg2SiO4 polymorphs: Olivine, modified spinel and spinel. Physics and Chemistry of Minerals, 20 (5) doi:10.1007/bf00215104
Tosoni *, S., Pascale, F., Ugliengo, P., Orlando, R., Saunders, V. R., Dovesi, R. (2005) Quantum mechanical calculation of the OH vibrational frequency in crystalline solids. Molecular Physics, 103. 2549-2558 doi:10.1080/00268970500180808
D'Arco, Ph, Fava, F Freyria, Dovesi, R, Saunders, V R (1996) Structural and electronic properties of pyrope garnet : anab initiostudy. Journal of Physics: Condensed Matter, 8 (45). 8815-8828 doi:10.1088/0953-8984/8/45/016
 
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