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Published in 2022 at "Inorganic chemistry"
DOI: 10.1021/acs.inorgchem.2c01706
Abstract: The insulating iron compounds Eu2SrFe2O6 and Sr3Fe2O4Cl2 have high-temperature antiferromagnetic (AF) order despite their different layered structures. Here, we carry out density functional calculations and Monte Carlo simulations to study their electronic structures and magnetic…
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Keywords:
states strong;
spin;
eu2srfe2o6 sr3fe2o4cl2;
strong antiferromagnetism ... See more keywords
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Published in 2017 at "Journal of the American Chemical Society"
DOI: 10.1021/jacs.7b05128
Abstract: Transition metal compounds sometimes exhibit attractive colors. Here, we report a new oxychloride, Ca3ReO5Cl2, that shows unusually distinct pleochroism; that is, the material exhibits different colors depending on the viewing direction. This pleochroism is a…
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Keywords:
visible orbital;
states pleochroic;
orbital states;
pleochroic oxychloride ... See more keywords
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Published in 2019 at "Chinese Physics Letters"
DOI: 10.1088/0256-307x/36/7/077501
Abstract: The recently synthesized first 4d transition-metal oxide-hydride LaSr3NiRuO4H4 with the unusual high H:O ratio surprisingly displays no magnetic order down to 1.8 K. This is in sharp contrast to the similar unusual low-valent Ni+ -…
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Keywords:
spin orbital;
magnetism;
state;
orbital states ... See more keywords
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Published in 2018 at "Physical Review B"
DOI: 10.1103/physrevb.97.155141
Abstract: We investigate signatures of spin and orbital states of $R$VO$_{3}$ ($R$=Y and La) in the optical conductivity using density functional theory plus dynamical mean-field theory (DFT+DMFT). From the assignment of multiplet states to optical transitions,…
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Keywords:
optical conductivity;
orbital states;
signatures spin;
spin orbital ... See more keywords