English
 
User Manual Privacy Policy Disclaimer Contact us
  Advanced SearchBrowse

Item

ITEM ACTIONSEXPORT
  Direct evaluation of the isotope effect within the framework of density functional theory for superconductors

Lüders, M., Cudazzo, P., Profeta, G., Continenza, A., Massidda, S., Sanna, A., et al. (2019). Direct evaluation of the isotope effect within the framework of density functional theory for superconductors. Journal of Physics: Condensed Matter, 31(33): 334001. doi:10.1088/1361-648X/ab20b0.

Item is

Basic

show hide
Item Permalink: http://hdl.handle.net/21.11116/0000-0003-CF9F-2 Version Permalink: http://hdl.handle.net/21.11116/0000-0004-47A7-0
Genre: Journal Article

Files

show Files
hide Files
:
Lüders_2019_J._Phys.__Condens._Matter_31_334001.pdf (Publisher version), 2MB
Name:
Lüders_2019_J._Phys.__Condens._Matter_31_334001.pdf
Description:
Original content from this work may be used under the terms of the Creative Commons Attribution 3.0 licence. Any further distribution of this work must maintain attribution to the author(s) and the title of the work, journal citation and DOI.
Visibility:
Public
MIME-Type / Checksum:
application/pdf / [MD5]
Technical Metadata:
Copyright Date:
2019
Copyright Info:
© IOP Publishing Ltd

Locators

show
hide
Locator:
https://dx.doi.org/10.1088/1361-648X/ab20b0 (Publisher version)
Description:
-

Creators

show
hide
 Creators:
Lüders, M.1, 2, Author              
Cudazzo, P.3, 4, Author
Profeta, G.3, 4, Author
Continenza, A.5, Author
Massidda, S.6, Author
Sanna, A.7, Author
Gross, E. K. U.7, Author
Affiliations:
1Daresbury Laboratory, UK, ou_persistent22              
2Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_2266715              
3Dipartimento di Scienze Fisiche e Chimiche, Università degli Studi dell’ Aquila, ou_persistent22              
4CNR­SPIN institute, ou_persistent22              
5Dipartimento di Fisica, Università degli Studi dell’ Aquila, ou_persistent22              
6Dipartimento di Scienze Fisiche, Università degli Studi di Cagliari, ou_persistent22              
7Max Planck Institute of Microstructure Physics, ou_persistent22              

Content

show
hide
Free keywords: isotope effect, CaC6, superconductivity, SCDFT
 Abstract: Within recent developments of density functional theory, its numerical implementation and of the superconducting density functional theory is nowadays possible to predict the superconducting critical temperature, Tc, with sufficient accuracy to anticipate the experimental verification. In this paper we present an analytical derivation of the isotope coefficient within the superconducting density functional theory. We calculate the partial derivative of Tc with respect to atomic masses. We verified the final expression by means of numerical calculations of isotope coefficient in monatomic superconductors (Pb) as well as polyatomic superconductors (CaC6). The results confirm the validity of the analytical derivation with respect to the finite difference methods, with considerable improvement in terms of computational time and calculation accuracy. Once the critical temperature is calculated (at the reference mass(es)), various isotope exponents can be simply obtained in the same run. In addition, we provide the expression of interesting quantities like partial derivatives of the deformation potential, phonon frequencies and eigenvectors with respect to atomic masses, which can be useful for other derivations and applications.

Details

show
hide
Language(s): eng - English
 Dates: 2019-04-222019-01-182019-05-092019-05-312019-08-21
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Method: Peer
 Identifiers: DOI: 10.1088/1361-648X/ab20b0
 Degree: -

Event

show

Legal Case

show

Project information

show

Source 1

show
hide
Title: Journal of Physics: Condensed Matter
  Abbreviation : J. Phys. Condens. Matter.
Source Genre: Journal
 Creator(s):
Affiliations:
Publ. Info: Bristol : IOP Publishing
Pages: - Volume / Issue: 31 (33) Sequence Number: 334001 Start / End Page: - Identifier: ISSN: 0953-8984
CoNE: https://pure.mpg.de/cone/journals/resource/954928562478