Published August 1, 2016 | Version v1
Journal article Metadata-only

Vibrational spectroscopy of GdCr3(BO3)4: quantitative separation of crystalline phases

Creators

  • 1. Institute for Spectroscopy Russian Academy of Sciences, Moscow, Troitsk, 108480 (Russian Federation)
  • 2. Ural Federal University, Ekaterinburg, 620002 (Russian Federation)
  • 3. Department of Crystallography and Crystal Chemistry, Faculty of Geology, Moscow State University, Moscow, 119991, Russia. (Russian Federation)

Description

This work is devoted to the investigation of GdCr3(BO3)4 crystals by the method of infrared spectroscopy. Incongruently melting borate GdCr3(BO3)4 was obtained as a result of spontaneous crystallization. Crystal structures were identified by the method of infrared spectroscopy. Ab initio calculations in the frame of density functional theory enabled us to separate modes belonging to the R32 and C2/c phases and to estimate the ratio of these phases in GdCr3(BO3)4 crystals. We have found that the content of the rhombohedral R32 (non- centrosymmetric) modification is about 85%. (paper)

Availability note (English)

Available from http://dx.doi.org/10.1088/1742-6596/737/1/012035

Additional details

Identifiers

DOI
10.1088/1742-6596/737/1/012035;

Publishing Information

Journal Title
Journal of Physics. Conference Series (Online)
Journal Volume
737
Journal Issue
1
Journal Page Range
[7 p.]
ISSN
1742-6596

Conference

Title
5. international conference of photonics and information optics
Dates
3-5 Feb 2016
Place
Moscow (Russian Federation)

INIS

Country of Publication
United Kingdom
Country of Input or Organization
International Atomic Energy Agency (IAEA)
INIS RN
48100106
Subject category
S75: CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY;
Resource subtype / Literary indicator
Conference
Descriptors DEI
ABSORPTION SPECTROSCOPY; BORATES; CHROMIUM COMPOUNDS; CRYSTALLIZATION; CRYSTALS; DENSITY; DENSITY FUNCTIONAL METHOD; GADOLINIUM COMPOUNDS; INFRARED SPECTRA; MELTING; MONOCLINIC LATTICES; TRIGONAL LATTICES
Descriptors DEC
BORON COMPOUNDS; CALCULATION METHODS; CRYSTAL LATTICES; CRYSTAL STRUCTURE; OXYGEN COMPOUNDS; PHASE TRANSFORMATIONS; PHYSICAL PROPERTIES; RARE EARTH COMPOUNDS; SPECTRA; SPECTROSCOPY; THREE-DIMENSIONAL LATTICES; TRANSITION ELEMENT COMPOUNDS; VARIATIONAL METHODS