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BEGIN:VEVENT
DTSTAMP:20260430T131937Z
DTSTART;VALUE=DATE-TIME:20181029T130000
DTEND;VALUE=DATE-TIME:20181029T140000
SUMMARY:Gautam Anand (Engineering)
TZID:Europe/London
UID:20181029-8a1785d766535c520166771eb1363129@warwick.ac.uk
CREATED:20181024T164150Z
DESCRIPTION:Electron-spin mediated distortion in metallic systems The dev
 iation of atoms from their lattice site in crystalline systems can lead 
 to significant variation in their properties. Such distortion can be tun
 ed to generate the range of structural [1] and functional [2] properties
  in the materials\, for example\, local distortions have proved instrume
 ntal for superconductivity in Iron-based superconductors [3]. Distortion
  in ionic systems has traditionally been understood in terms of Jahn-Tel
 ler distortion [4]\, while for a one-dimensional chain of metals\, the P
 eierls distortion mechanism has been proposed [5]. In real three dimensi
 onal metallic systems\, a fundamental description for distortion is miss
 ing which is essential to design alloys with attractive properties. The 
 present investigation aims to study the evolution of distortion in three
 -dimensional metallic systems under the influence of charge disproportio
 n and spin effects. We present that an antiferromagnetic interaction bet
 ween transition metals along with electronic charge disproportion leads 
 to significant distortion in these metallic systems. We present ab-initi
 o density functional theory calculation showing a spin-flip phenomena oc
 curs on Cr due to presence of other transition metals dopants\, which le
 ads to distortion in Cr based systems. Such spin-flip phenomena depicts 
 the deviation from Hund’s rule of maximum multiplicity. Similar deviatio
 n from Hund’s rule has been observed in the case of C603- anion\, where 
 orbital degeneracy is removed by Jahn-Teller distortion [6]. This work p
 rovides understanding of the evolution of distortion in metallic systems
  due to charge disproportion and spin-flip\, which is analogous to the J
 ahn-Teller effect for ionic systems and Peierls distortion for a one-dim
 ensional chain of metals with subtle differences introduced due to the d
 elocalised electrons. Cr is one of the quintessential alloying elements 
 and has been used in the range of engineering alloys including stainless
  steels\, super-alloys\, Ni-based magnetic alloys\, high-entropy and med
 ium entropy alloys. This study provides the explanation of the strengthe
 ning effect of the Cr due to its unique magnetic properties. References 
 1. F. Gao\, H. Song\, F. Tian\, Q. M. Hu\, L. Vitos\, Y. Wang\, J. Shen\
 , N. Chen\, Local lattice distortion in high-entropy alloys\, Physical R
 eview Materials\, 1 (2017) 023404. 2. D. Berardan\, A. K. Meena\, S. Fra
 nger\, C. Herrero\, N. Dragoe\, Journal of Alloys and Compounds\, 704 (2
 017) 693-700. 3. W. Wang\, Y. Song\, C. Cao\, K. F. Tseng\, T. Keller\, 
 Y. Li\, L. W. Herringer\, W. Tian\, S. Chi\, R. Yu\, A . H. Nevidomsky\,
  P. Dai\, Local orthorhombic lattice distortions in the paramagnetic tet
 ragonal phase of superconducting NaFe1-xNixAs\, Nature Communications\, 
 9 (2018) 3128. 4. H. A. Jahn\, E. Teller\, Stability of polyatomic molec
 ules in degenerate electronic states – I – Orbital degeneracy\, Proceedi
 ngs of the Royal Society A\, 161 (1937) 220-235. 5. R. Hoffmann\, How Ch
 emistry and Physics Meet in the Solid State\, Angewandte Chemie Internat
 ional Edition in English\, 26 (1987) 846-878. 6. C. C. Chancey\, M. C. M
 . O’ Brian\, The Jahn Teller Effect of C60 and other Icosahedral Complex
 es\, Princeton University Press\, 1997
LOCATION:WCPM (D2.02)
CATEGORIES:
LAST-MODIFIED:20181024T164150Z
ORGANIZER;CN=Peter Brommer:
END:VEVENT
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