Výsledky vyhledávání - "Mauro Ferrero"

Ab initio quantum-mechanical prediction of the IR and Raman spectra of Ca3Cr2Si3O12Uvarovite garnet

Autor: Roberto Dovesi, Loredana Valenzano, Fabien Pascale, Mauro Ferrero

Publikováno v: International Journal of Quantum Chemistry. 110:416-421

The IR and Raman spectra of uvarovite (Ca3Cr2Si3O12) garnet were simulated with the periodic ab initio CRYSTAL code by adopting an all-electron Gaussian-type basis set and the B3LYP Hamiltonian. The two sets of 17 F1u Transverse-Optical (TO) and Long

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::756ca72978039fd54d9dbf7ff10bf2f1
https://doi.org/10.1002/qua.22285

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Evolution of the (hyper)polarizability with the size and periodicity of the system. A model investigation from the LiF molecule to the LiF 3D crystal

Autor: Mauro Ferrero, Michel Rérat, Roberto Dovesi

Publikováno v: Journal of Computational Methods in Sciences and Engineering
Journal of Computational Methods in Sciences and Engineering, IOS Press, 2006, 6 (1-4), pp.233-242
Scopus-Elsevier

cited By 3; International audience; A finite field (FF) perturbation method, implemented in the CRYSTAL program, is used to investigate the evolution of the response to an applied electric field of systems of increasing size and dimensionality. LiF m

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4b742261846ecaae378c6d46510b697a
https://doi.org/10.3233/jcm-2006-61-419

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An ab Initio Periodic Study of NiO Supported at the Pd(100) Surface. Part 2: The Nonstoichiometric Ni3O4 Phase

Autor: Anna Maria Ferrari, Mauro Ferrero, Cesare Pisani

Publikováno v: The Journal of Physical Chemistry B. 110:7918-7927

The present computational study describes the structure and properties of a substoichiometric 2D monatomic in the height phase of nickel oxide, c(4 x 2)-Ni(3)O(4), which has been newly found to epitaxially grow under special deposition conditions on

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ba6809dd572525b3663d14eff43c2d82
https://doi.org/10.1021/jp0573994

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The linear and nonlinear response of infinite periodic systems to static and/or dynamic electric fields. Implementation in CRYSTAL code

Autor: Valentina Lacivita, Roberto Orlando, Bernard Kirtman, Mauro Ferrero, Michael Springborg, Michel Rérat, Roberto Dovesi

Publikováno v: AIP Conference Proceedings.

An implementation of the vector potential approach (VPA) for treating the response of infinite periodic systems to static and dynamic electric fields has been initiated within the CRYSTAL code. The VPA method is based on the solution of a time-depend

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::674d8fc011c974469ab5ec2e139a4b31
https://doi.org/10.1063/1.4906650

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Piezoelectricity of SrTiO3: an ab initio description

Autor: Michel Rérat, Alessandro Erba, Mauro Ferrero, Isabelle Baraille, Kh. E. El-Kelany

Publikováno v: Physical Review B: Condensed Matter and Materials Physics (1998-2015)
Physical Review B: Condensed Matter and Materials Physics (1998-2015), American Physical Society, 2013, 88 (3), pp.035102/1--035102/10. ⟨10.1103/PhysRevB.88.035102⟩

The complete piezoelectric tensor of ferroelectric SrTiO${}_{3}$ at low temperature is computed by ab initio theoretical simulations. Both direct and converse---coupled with elastic compliance---piezoelectricity are computed and interpreted in terms

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2dcd3bfd6285f930d01d73ec2e721bcf
https://hal.archives-ouvertes.fr/hal-01536063

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Calculation of longitudinal polarizability and second hyperpolarizability of polyacetylene with the Coupled Perturbed Hartree-Fock/Kohn-Sham scheme. Where it is shown how finite oligomer chains tend to the infinite periodic polymer

Autor: Michel Rérat, Roberto Orlando, Valentina Lacivita, Mauro Ferrero, Roberto Dovesi

Publikováno v: Journal of Chemical Physics
Journal of Chemical Physics, American Institute of Physics, 2012, 136, pp.114101. ⟨10.1063/1.3690457⟩

The longitudinal polarizability, α(xx), and second hyperpolarizability, γ(xxxx), of polyacetylene are evaluated by using the coupled perturbed Hartree-Fock/Kohn-Sham (HF/KS) scheme as implemented in the periodic CRYSTAL code and a split valence typ

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::507321ce7402a893136e52e16e195161
https://hal.archives-ouvertes.fr/hal-01617908

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Polarizability and charge density distribution in crystalline urea

Autor: Michel Rérat, Mauro Ferrero, Bartolomeo Civalleri

Publikováno v: AIP Conference Proceedings
AIP Conference Proceedings, 2012, Rhodes, Unknown Region. pp.635-638, ⟨10.1063/1.4771775⟩

cited By 1; Conference of International Conference of Computational Methods in Sciences and Engineering 2009, ICCMSE 2009 ; Conference Date: 29 September 2009 Through 4 October 2009; International audience; The aim of this short paper is to document

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::64e2d63c5c3ae1fec1b520cc96b1b9ff
https://hal.archives-ouvertes.fr/hal-01610573

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First-principles optical response of semiconductors and oxide materials

Autor: Stanko Tomić, Michel Rérat, Leonardo Bernasconi, Mauro Ferrero, Roberto Orlando, Roberto Dovesi, Nicholas M. Harrison

cited By 22; International audience; The calculation of the optical gaps of a series of nonmagnetic direct and indirect semiconductors and simple oxides is addressed using an all-electron perturbative method based on density-functional theory. Hybrid

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a2ff446da409f7c08e0a66414b690ce7
http://hdl.handle.net/10044/1/9962

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