Mott Transition and Magnetism in Rare Earth Nickelates and its Fingerprint on the X-ray Scattering

Abstract The metal-insulator transition (MIT) remains among the most thoroughly studied phenomena in solid state physics, but the complexity of the phenomena, which usually involves cooperation of many degrees of freedom including orbitals, fluctuating local moments, magnetism, and the crystal struc...

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Autores principales:	Kristjan Haule, Gheorghe L. Pascut
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2017
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/d7bba5088b1e4feb9cbce778538a621c
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spelling	oai:doaj.org-article:d7bba5088b1e4feb9cbce778538a621c2021-12-02T15:06:23ZMott Transition and Magnetism in Rare Earth Nickelates and its Fingerprint on the X-ray Scattering10.1038/s41598-017-10374-22045-2322https://doaj.org/article/d7bba5088b1e4feb9cbce778538a621c2017-09-01T00:00:00Zhttps://doi.org/10.1038/s41598-017-10374-2https://doaj.org/toc/2045-2322Abstract The metal-insulator transition (MIT) remains among the most thoroughly studied phenomena in solid state physics, but the complexity of the phenomena, which usually involves cooperation of many degrees of freedom including orbitals, fluctuating local moments, magnetism, and the crystal structure, have resisted predictive ab-initio treatment. Here we develop ab-initio theoretical method for correlated electron materials, based on Dynamical Mean Field Theory, which can predict the change of the crystal structure across the MIT at finite temperature. This allows us to study the coupling between electronic, magnetic and orbital degrees of freedom with the crystal structure across the MIT in rare-earth nickelates. We predict the electronic free energy profile of the competing states, and the theoretical magnetic ground state configuration, which is in agreement with neutron scattering data, but is different from the magnetic models proposed before. The resonant elastic X-ray response at the K-edge, which was argued to be a probe of the charge order, is theoretically modelled within the Dynamical Mean Field Theory, including the core-hole interaction. We show that the line-shape of the measured resonant elastic X-ray response can be explained with the “site-selective” Mott scenario without real charge order on Ni sites.Kristjan HauleGheorghe L. PascutNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 7, Iss 1, Pp 1-7 (2017)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Kristjan Haule Gheorghe L. Pascut Mott Transition and Magnetism in Rare Earth Nickelates and its Fingerprint on the X-ray Scattering
description	Abstract The metal-insulator transition (MIT) remains among the most thoroughly studied phenomena in solid state physics, but the complexity of the phenomena, which usually involves cooperation of many degrees of freedom including orbitals, fluctuating local moments, magnetism, and the crystal structure, have resisted predictive ab-initio treatment. Here we develop ab-initio theoretical method for correlated electron materials, based on Dynamical Mean Field Theory, which can predict the change of the crystal structure across the MIT at finite temperature. This allows us to study the coupling between electronic, magnetic and orbital degrees of freedom with the crystal structure across the MIT in rare-earth nickelates. We predict the electronic free energy profile of the competing states, and the theoretical magnetic ground state configuration, which is in agreement with neutron scattering data, but is different from the magnetic models proposed before. The resonant elastic X-ray response at the K-edge, which was argued to be a probe of the charge order, is theoretically modelled within the Dynamical Mean Field Theory, including the core-hole interaction. We show that the line-shape of the measured resonant elastic X-ray response can be explained with the “site-selective” Mott scenario without real charge order on Ni sites.
format	article
author	Kristjan Haule Gheorghe L. Pascut
author_facet	Kristjan Haule Gheorghe L. Pascut
author_sort	Kristjan Haule
title	Mott Transition and Magnetism in Rare Earth Nickelates and its Fingerprint on the X-ray Scattering
title_short	Mott Transition and Magnetism in Rare Earth Nickelates and its Fingerprint on the X-ray Scattering
title_full	Mott Transition and Magnetism in Rare Earth Nickelates and its Fingerprint on the X-ray Scattering
title_fullStr	Mott Transition and Magnetism in Rare Earth Nickelates and its Fingerprint on the X-ray Scattering
title_full_unstemmed	Mott Transition and Magnetism in Rare Earth Nickelates and its Fingerprint on the X-ray Scattering
title_sort	mott transition and magnetism in rare earth nickelates and its fingerprint on the x-ray scattering
publisher	Nature Portfolio
publishDate	2017
url	https://doaj.org/article/d7bba5088b1e4feb9cbce778538a621c
work_keys_str_mv	AT kristjanhaule motttransitionandmagnetisminrareearthnickelatesanditsfingerprintonthexrayscattering AT gheorghelpascut motttransitionandmagnetisminrareearthnickelatesanditsfingerprintonthexrayscattering
_version_	1718388481903820800

Mott Transition and Magnetism in Rare Earth Nickelates and its Fingerprint on the X-ray Scattering

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