Spectroscopic and Computational Study of Structural Changes in γ-LiV2O5 Cathodic Material Induced by Lithium Intercalation

Autor: Jean-Pierre Pereira-Ramos, Mikhail B. Smirnov, Rita Baddour-Hadjean, V. Yu. Kazimirov, V. S. Zhandun, Evgenii M. Roginskii, Konstantin S. Smirnov

Publikováno v: Journal of Physical Chemistry C
Journal of Physical Chemistry C, American Chemical Society, 2015, 119 (36), pp.20801-20809. ⟨10.1021/acs.jpcc.5b05540⟩
Journal of Physical Chemistry C, 2015, 119 (36), pp.20801-20809. ⟨10.1021/acs.jpcc.5b05540⟩

International audience; Structure, electronic states, and vibrational dynamics of γ-LiV2O5 were studied by combined use of quantum-chemical calculations and Raman spectroscopy. The spin-polarized DFT+U calculations correctly mimic the structural cha

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::709990dac1cc5136a62390d05a89e65f
https://doi.org/10.1021/acs.jpcc.5b05540

Lattice dynamics and a magnetic-structural phase transition in the nickel orthoborateNi3(BO3)2

Autor: Alexander N. Smirnov, A. D. Molchanova, V. Yu. Davydov, Kirill N. Boldyrev, Roman V. Pisarev, M. A. Prosnikov, V. Yu. Kazimirov, M. B. Smirnov, Marina N. Popova, Evgenii M. Roginskii

Publikováno v: Physical Review B. 93

Nickel orthoborate $\mathrm{N}{\mathrm{i}}_{3}{(\mathrm{B}{\mathrm{O}}_{3})}_{2}$ having a complex orthorhombic structure Pnnm (No. 58, $Z=2$) of the kotoite type is known for quite a long time as an antiferromagnetic material below ${T}_{\mathrm{N}}

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::f8907bde4eba591c298c26cc5cdb28fb
https://doi.org/10.1103/physrevb.93.134306

Theoretical study of structural phase transition in a RbMnCl3 crystal by the Kim-Gordon method

Autor: V. Yu. Kazimirov, Mikhail B. Smirnov

Publikováno v: Crystallography Reports. 48:435-442

Symmetry analysis of the low-temperature phase of RbMnCl3 crystals with the monoclinic axis perpendicular to the sixfold axis of the high-temperature phase showed that its space group is either C2h3 or C2h6 The distribution of normal vibrations over

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::90b174614ddd4068f23dbb7ec6d904d1
https://doi.org/10.1134/1.1578128

Lattice dynamics of β-V2O5: Raman spectroscopic insight into the atomistic structure of a high-pressure vanadium pentoxide polymorph

Autor: M. E. Arroyo-de Dompablo, Rita Baddour-Hadjean, Ulises Amador, Jean-Pierre Pereira-Ramos, V. Yu. Kazimirov, M. B. Smirnov, J.M. Gallardo-Amores, Konstantin S. Smirnov

Publikováno v: Inorganic Chemistry
Inorganic Chemistry, American Chemical Society, 2012, 51, pp.3194-3201. ⟨10.1021/ic202651b⟩
Inorganic Chemistry, 2012, 51, pp.3194-3201. ⟨10.1021/ic202651b⟩

We report here the Raman spectrum and lattice dynamics study of a well-crystallized β-V2O5 material prepared via a high-temperature/high-pressure (HT/HP) route, using α-V2O5 as the precursor. Periodic quantum-chemical density functional theory calc

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::227a3437d75eab390a14733b683e9fb2
https://pubmed.ncbi.nlm.nih.gov/22360539

Atomic structure and lattice dynamics of Ni and Mg hydroxides

Autor: Nellie R. Khasanova, Laurent Servant, V. Yu. Kazimirov, Mikhail B. Smirnov, Lydie Bourgeois, Liliane Guerlou-Demourgues, I. Natkaniec, Anatoly M. Balagurov, Evgeny V. Antipov

Publikováno v: Solid State Ionics
Solid State Ionics, Elsevier, 2010, 181 (39-40), pp.1764-1770. ⟨10.1016/j.ssi.2010.10.002⟩

International audience; Lattice dynamics of nickel hydroxide, β-Ni(OH)2, electrode material for current batteries, has been investigated by incoherent inelastic neutron scattering. Results are discussed through comparison with the isostructural and

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0cdb82dab6b6204cb798495f9d6ef8b0
https://hal.archives-ouvertes.fr/hal-00549351