NDLI: Ag Raman modes of RBCO (R = Gd, Pr) by density functional theory approach

Content Provider	Springer Nature Link
Author	Khosroabadi, H. Tavana, A. Akhavan, M.
Copyright Year	2006
Abstract	Ab initio total energy calculations have been performed for superconducting GdBa2Cu3O7 and insulating PrBa2Cu3O7 using the full-potential linear augmented plane-wave method in the local density approximation (LDA) and generalized gradient approximation (GGA). The comparison of the calculated unit cell volume and lattice parameters with the experimental data indicates the improvement of these parameters in the GGA relative to LDA. LDA and GGA give the equilibrium unit cell volume about 6% smaller and 1.25% larger than the experimental data, respectively for both systems. Thus frozen phonon calculations have been performed to determine the eigenvalues and eigenvectors of the k=0 Ag modes of the two systems in equilibrium structure have been obtained in GGA. The calculated frequencies in the GGA are in good agreement with the other LDA calculations for similar systems. Comparison of computational data with experimental data indicates that calculations determine the frequencies about ten percent below the experimental data. Even by improving LDA to GGA in these calculations, the calculated phonon frequencies have remained almost ten percent below the experimental data, even though the calculated unit cell volumes are nearly equal to the experimental data. So, applying GGA has not considerably decreased the difference between the computational and experimental data. The effect of Pr doping on the eigenvalues and eigenvectors have also been investigated.
Starting Page	161
Ending Page	165
Page Count	5
File Format	PDF
ISSN	14346028
Journal	The European Physical Journal B
Volume Number	51
Issue Number	2
e-ISSN	14346036
Language	English
Publisher	EDP Sciences
Publisher Date	2006-06-02
Publisher Place	Les Ulis
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Physics Complexity Fluids Condensed Matter Solid State Physics and Spectroscopy Superconductivity, Superfluidity, Quantum Fluids
Content Type	Text
Resource Type	Article
Subject	Electronic, Optical and Magnetic Materials Condensed Matter Physics

Sl.	Authority	Responsibilities	Communication Details
1	Ministry of Education (GoI), Department of Higher Education	Sanctioning Authority	https://www.education.gov.in/ict-initiatives
2	Indian Institute of Technology Kharagpur	Host Institute of the Project: The host institute of the project is responsible for providing infrastructure support and hosting the project	https://www.iitkgp.ac.in
3	National Digital Library of India Office, Indian Institute of Technology Kharagpur	The administrative and infrastructural headquarters of the project	Dr. B. Sutradhar bsutra@ndl.gov.in
4	Project PI / Joint PI	Principal Investigator and Joint Principal Investigators of the project	Dr. B. Sutradhar bsutra@ndl.gov.in Prof. Saswat Chakrabarti will be added soon
5	Website/Portal (Helpdesk)	Queries regarding NDLI and its services	support@ndl.gov.in
6	Contents and Copyright Issues	Queries related to content curation and copyright issues	content@ndl.gov.in
7	National Digital Library of India Club (NDLI Club)	Queries related to NDLI Club formation, support, user awareness program, seminar/symposium, collaboration, social media, promotion, and outreach	clubsupport@ndl.gov.in
8	Digital Preservation Centre (DPC)	Assistance with digitizing and archiving copyright-free printed books	dpc@ndl.gov.in
9	IDR Setup or Support	Queries related to establishment and support of Institutional Digital Repository (IDR) and IDR workshops	idr@ndl.gov.in

Optical properties of the charge-density-wave polychalcogenide compounds R 2Te 5 (R=Nd, Sm and Gd)

Raman study of orbital mediated multiphonons in RMnO3 (R = Pr,Sm,Eu,Tb,Y)

Comparing the physical properties of Pr/Gd and Pr/Ce substitutions in Ru(Gd1.5Ce0.5)Sr2Cu2O10−δ

Ab initio cluster calculations of Co3+ spin states in RBaCo2O5.5 (R=Ho, Gd)

Application of Lanczos-based time-dependent density-functional theory approach to semiconductor nanoparticle quantum dots

Density-functional theory of inhomogeneous electron systems in thin quantum wires

Electron Raman scattering in cylindrical quantum wires

Surface loving and surface avoiding modes

Magnetostatic modes in coupled antiferromagnet/ferromagnet bilayers

Ag Raman modes of RBCO (R = Gd, Pr) by density functional theory approach

Similar Documents

Optical properties of the charge-density-wave polychalcogenide compounds R 2Te 5 (R=Nd, Sm and Gd)

Raman study of orbital mediated multiphonons in RMnO3 (R = Pr,Sm,Eu,Tb,Y)

Comparing the physical properties of Pr/Gd and Pr/Ce substitutions in Ru(Gd1.5Ce0.5)Sr2Cu2O10−δ

Ab initio cluster calculations of Co3+ spin states in RBaCo2O5.5 (R=Ho, Gd)

Application of Lanczos-based time-dependent density-functional theory approach to semiconductor nanoparticle quantum dots

Density-functional theory of inhomogeneous electron systems in thin quantum wires

Electron Raman scattering in cylindrical quantum wires

Surface loving and surface avoiding modes

Magnetostatic modes in coupled antiferromagnet/ferromagnet bilayers

Ag Raman modes of RBCO (R = Gd, Pr) by density functional theory approach