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Ab initio study of the structure, isotope effects, and vibrational properties in KDP crystals

Autor: G. Colizzi, J. Lasave, R. L. Migoni, S. Koval, R. Menchón, F. Torresi, Conrad Johnston, Jorge Kohanoff

Publikováno v: CONICET Digital (CONICET)
Consejo Nacional de Investigaciones Científicas y Técnicas
instacron:CONICET
Menchón, R, Colizzi, G, Johnston, C, Torresi, F, Lasave, J, Koval, S, Kohanoff, J & Migoni, R 2018, ' Ab initio study of the structure, isotope effects, and vibrational properties in KDP crystals ', Physical Review B, vol. 98, no. 10, 104108 . https://doi.org/10.1103/PhysRevB.98.104108

The lattice dynamics of potassium dihydrogen phosphate (KDP) and its deuterated analog DKDP was studied via first-principles DFT calculations. A thorough assessment of the quality of a wide range of functionals supplemented with the approximate inclu

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::02226befd373eed38524120a216cf5ca
https://journals.aps.org/prb/abstract/10.1103/PhysRevB.98.104108

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Phonons, Instabilities and Origin of Polarization in KDP Crystals

Autor: Jorge Kohanoff, G. Colizzi, R. L. Migoni, J. Lasave

Publikováno v: Ferroelectrics. 401:200-206

The Γ-phonons of KH2PO4 (KDP) and its deuterated analog DKDP are studied via first-principles linear response calculations. The paraelectric phase shows two instabilities. One for a z-polarized mode, which leads to the spontaneous polarization Ps of

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::f78d1ffeaf0b244683f4e5ca72564461
https://doi.org/10.1080/00150191003676918

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Ab-Initio Investigations of Pressure Effects on the Ferroelectric Instabilities in KDP and DKDP

Autor: S. Koval, R. L. Migoni, G. Colizzi, Jorge Kohanoff, J. Lasave

Publikováno v: Ferroelectrics. 301:61-64

Results of first-principles calculations are reported for KDP and DKDP as a function of pressure. The global energy barrier between the two stable (oppositely polarized) equilibrium configurations, and the separation between the corresponding positio

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::7a9c6cc095f368fec40a6d91ab84398d
https://doi.org/10.1080/00150190490454891

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Band alignment at Cu2O/La0.7Sr0.3MnO3 interface: A combined experimental-theoretical determination

Autor: Alessio Filippetti, G. Colizzi, Vincenzo Fiorentini, Matteo Cantoni, Riccardo Bertacco, I. Pallecchi, Daniela Petti, Daniele Marré

Publikováno v: Applied physics letters 97 (2010): 32115.
info:cnr-pdr/source/autori:Cantoni, M.; Petti, D.; Bertacco, R.; Pallecchi, I.; Marre, D.; Colizzi, G.; Filippetti, A.; Fiorentini, V./titolo:Band alignment at Cu2O%2FLa0.7Sr0.3MnO3 interface: A combined experimental-theoretical determination/doi:/rivista:Applied physics letters/anno:2010/pagina_da:32115/pagina_a:/intervallo_pagine:32115/volume:97

Cu2O/La0.7Sr0.3MnO3 is a promising heterostructure for the realization of all-oxide spintronics devices, with La0.7Sr0.3MnO3 (LSMO) and Cu2O playing the roles of ferromagnet and semiconductor, respectively. Here we use x-ray photoelectron spectroscop

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8687d2c41ac7f9c05bc1e03ef4a2cbc1
https://publications.cnr.it/doc/168223

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First-principles study of ferroelectricity and isotope effects in H-bondedKH2PO4crystals

Autor: J. Lasave, Jorge Kohanoff, S. Koval, R. L. Migoni, G. Colizzi

Publikováno v: Physical Review B. 71

By means of extensive first-principles calculations we studied the ferroelectric phase transition and the associated isotope effect in $\mathrm{K}{\mathrm{H}}_{2}\mathrm{P}{\mathrm{O}}_{4}$ (KDP). Our calculations revealed that the spontaneous polari

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::b4924a5674e01d763b1ff0a6e4697b43
https://doi.org/10.1103/physrevb.71.184102

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