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Magnetochemistry
Special Issues
Electron Paramagnetic Resonance II
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Electron Paramagnetic Resonance II

A special issue of Magnetochemistry (ISSN 2312-7481).

Deadline for manuscript submissions: closed (1 June 2020) | Viewed by 3315

Special Issue Editors

Prof. Dr. Hervé Vezin

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Guest Editor
Laboratoire de Spectrochimie Infrarouge et RamanBâtiment C5 - UMR CNRS 8516Université de Lille1, Sciences et TechnologiesVilleneuve d'Ascq Cedex 59655France
Interests: material for battery; in-situ/in-operando imaging of battery; electron paramagnetic resonance; heterogeneous/homogeneous catalysis; geochemistry; glasses
Special Issues, Collections and Topics in MDPI journals
Dr. Sylvain Bertaina

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Guest Editor
CNRS, IM2NP (UMR 7334), Institut Matériaux Microélectronique et Nanisciences de Provence; Aix-Marseille Université, 13013 Marseille, France
Interests: strongly correlated magnets; low dimensional magnets; electron paramagnetic resonance; quantum coherence; multiferroics; ferromagnetic resonance; electron spin qubits
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Electron paramagnetic resonance (EPR) is the tool of choice to probe the dynamics, interactions, and structure of electron spin. Recent improvements in the sensitivity or the time scale open new areas in the domain. Structural, electric, and magnetic changes during phase transitions immediately affect the EPR line of materials for nanotechnology (phase transition RAM, MRAM, FeRAM, spintronic, etc.). High field/frequency EPR can probe the large anisotropy of single molecular magnets, as well as the integer spins resonance (often silent at low fields). Modern pulsed EPR techniques, such as electron spin echo, provide the ability to access the near nuclear environment, through measurements of super-hyperfine interactions, but also long-range electron–electron dipolar (ELDOR) interactions, which provides the nanoscale distance between radicals. EPR imaging provides a high sensitivity of electron spins’ spatial and spectral/spatial distribution. Coherent manipulation of the spin by EPR is an open-access to the quantum computation science and manipulation of qubits. These are just a few examples of what EPR can do. In this Special Issue of the open Journal Magnetochemistry, devoted to EPR, we are hoping to offer the possibility to present new achievements using this technique.

Prof. Dr. Hervé Vezin

Dr. Bertaina

Guest Editors

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Magnetochemistry is an international peer-reviewed open access monthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2700 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • CW EPR
  • pulsed EPR
  • hyperfine probing (ESEEM, HYSCORE, etc.)
  • distance probing (DEER)
  • EPR imaging
  • broadband EPR (AWG)
  • high field/frequency EPR
  • single molecule magnets
  • MOFs
  • quantum information processing

Published Papers (1 paper)

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Research

18 pages, 274 KiB  
Article
First-Principles Calculation of Transition Metal Hyperfine Coupling Constants with the Strongly Constrained and Appropriately Normed (SCAN) Density Functional and its Hybrid Variants
by Dimitrios A. Pantazis
Magnetochemistry 2019, 5(4), 69; https://doi.org/10.3390/magnetochemistry5040069 - 12 Dec 2019
Cited by 6 | Viewed by 2945
Abstract
Density functional theory (DFT) is used extensively for the first-principles calculation of hyperfine coupling constants in both main-group and transition metal systems. As with many other properties, the performance of DFT for hyperfine coupling constants is of variable quality, particularly for transition metal [...] Read more.
Density functional theory (DFT) is used extensively for the first-principles calculation of hyperfine coupling constants in both main-group and transition metal systems. As with many other properties, the performance of DFT for hyperfine coupling constants is of variable quality, particularly for transition metal complexes, because it strongly depends on the nature of the chemical system and the type of approximation to the exchange-correlation functional. Recently, a meta-generalized-gradient approximation (mGGA) functional was proposed that obeys all known exact constraints for such a method, known as the Strongly Constrained and Appropriately Normed (SCAN) functional. In view of its theoretically superior formulation a benchmark set of complexes is used to assess the performance of SCAN for the challenging case of transition metal hyperfine coupling constants. In addition, two global hybrid versions of the functional, SCANh and SCAN0, are described and tested. The values computed with the new functionals are compared with experiment and with those of other DFT approximations. Although the original SCAN and the SCAN-based hybrids may offer improved hyperfine coupling constants for specific systems, no uniform improvement is observed. On the contrary, there are specific cases where the new functionals fail badly due to a flawed description of the underlying electronic structure. Therefore, despite these methodological advances, systematically accurate and system-independent prediction of transition metal hyperfine coupling constants with DFT remains an unmet challenge. Full article
(This article belongs to the Special Issue Electron Paramagnetic Resonance II)
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