| Conţinutul numărului revistei |
| Articolul precedent |
| Articolul urmator |
 314 0 |
 SM ISO690:2012PETERSEN, Thorben, PRODAN, Lilian, TSURKAN, Vladimir, KRUG VON NIDDA, Hans Albrecht, KEZSMARKI, Istvan, RÓßLER, Ulrich K., HOZOI, Liviu. How Correlations and Spin-Orbit Coupling Work within Extended Orbitals of Transition-Metal Tetrahedra of 4d/5d Lacunar Spinels. In: Journal of Physical Chemistry Letters, 2022, nr. 7(13), pp. 1681-1686. ISSN 1948-7185. DOI: https://doi.org/10.1021/acs.jpclett.1c04100 |
| EXPORT metadate: Google Scholar Crossref CERIF DataCite Dublin Core |
 Journal of Physical Chemistry Letters |
||||||
| Numărul 7(13) / 2022 / ISSN 1948-7185 | ||||||
|
||||||
| DOI:https://doi.org/10.1021/acs.jpclett.1c04100 | ||||||
| Pag. 1681-1686 | ||||||
|
||||||
| Rezumat | ||||||
Spin-orbit quartet ground states are associated with rich phenomenology, ranging from multipolar phases in f1 rare-earth borides to magnetism emerging through covalency and vibronic couplings in d1 transition-metal compounds. The latter effect has been studied since the 1960s on t2g1 octahedral ML6 units in both molecular complexes and extended solid-state lattices. Here we analyze the Jeff = 3/2 quartet ground state of larger cubane-like M4L4 entities in lacunar spinels, composed of transition-metal (M) tetrahedra caged by chalcogenide ligands (L). These represent a unique platform where spin-orbit coupling acts on molecular-like, delocalized t2 orbitals. Using quantum chemical methods, we pin down the interplay of spin-orbit couplings in such a setting and many-body physics related to other molecular-like single-electron levels, both below and above the reference t21. We provide a different interpretation of resonant inelastic X-ray scattering data on GaTa4Se8 and, by comparing magnetic susceptibility data with calculated g factors, valuable insights into the important role of vibronic couplings. |
||||||
| Cuvinte-cheie geometry, Ground state, magnetic susceptibility, Orbits, Precious metal compounds, Quantum chemistry, Rare earths, Refractory metal compounds, Selenium compounds, X ray scattering |
||||||
|
Dublin Core Export
<?xml version='1.0' encoding='utf-8'?> <oai_dc:dc xmlns:dc='http://purl.org/dc/elements/1.1/' xmlns:oai_dc='http://www.openarchives.org/OAI/2.0/oai_dc/' xmlns:xsi='http://www.w3.org/2001/XMLSchema-instance' xsi:schemaLocation='http://www.openarchives.org/OAI/2.0/oai_dc/ http://www.openarchives.org/OAI/2.0/oai_dc.xsd'> <dc:creator>Petersen, T.</dc:creator> <dc:creator>Prodan, L.I.</dc:creator> <dc:creator>Ţurcan, V.V.</dc:creator> <dc:creator>Krug Von Nidda, H.</dc:creator> <dc:creator>Kezsmarki, I.</dc:creator> <dc:creator>Robler, U.</dc:creator> <dc:creator>Hozoi, L.</dc:creator> <dc:date>2022-02-24</dc:date> <dc:description xml:lang='en'><p>Spin-orbit quartet ground states are associated with rich phenomenology, ranging from multipolar phases in f1 rare-earth borides to magnetism emerging through covalency and vibronic couplings in d1 transition-metal compounds. The latter effect has been studied since the 1960s on t2g1 octahedral ML6 units in both molecular complexes and extended solid-state lattices. Here we analyze the Jeff = 3/2 quartet ground state of larger cubane-like M4L4 entities in lacunar spinels, composed of transition-metal (M) tetrahedra caged by chalcogenide ligands (L). These represent a unique platform where spin-orbit coupling acts on molecular-like, delocalized t2 orbitals. Using quantum chemical methods, we pin down the interplay of spin-orbit couplings in such a setting and many-body physics related to other molecular-like single-electron levels, both below and above the reference t21. We provide a different interpretation of resonant inelastic X-ray scattering data on GaTa4Se8 and, by comparing magnetic susceptibility data with calculated g factors, valuable insights into the important role of vibronic couplings. </p></dc:description> <dc:identifier>10.1021/acs.jpclett.1c04100</dc:identifier> <dc:source>Journal of Physical Chemistry Letters 13 (7) 1681-1686</dc:source> <dc:subject>geometry</dc:subject> <dc:subject>Ground state</dc:subject> <dc:subject>magnetic susceptibility</dc:subject> <dc:subject>Orbits</dc:subject> <dc:subject>Precious metal compounds</dc:subject> <dc:subject>Quantum chemistry</dc:subject> <dc:subject>Rare earths</dc:subject> <dc:subject>Refractory metal compounds</dc:subject> <dc:subject>Selenium compounds</dc:subject> <dc:subject>X ray scattering</dc:subject> <dc:title>How Correlations and Spin-Orbit Coupling Work within Extended Orbitals of Transition-Metal Tetrahedra of 4d/5d Lacunar Spinels</dc:title> <dc:type>info:eu-repo/semantics/article</dc:type> </oai_dc:dc>
|
|
|
