S Shahab
Naghavi, Stanislav Chadov and Claudia Felser
Institut f¨ur Anorganische Chemie und Analytische
Chemie, Johannes Gutenberg Universtit¨at,55099 Mainz, Germany
Abstract:
This study addresses the structural and electronic
properties of the NiAs- and MnP-type phasesdominating in FeSe at high
pressures. The analysis is performed using first-principle bandstructure calculations within
the framework of the B3LYP hybrid exchange–correlationfunctional. Based on the
volume–pressure relation deduced from the available experimentaldata, we
optimize the form and internal coordinates of the unit cell, which agree reasonablywell
with experiment. In particular, the present calculations resolve the structural
NiAs–MnPphase transition which occurs at about 10 GPa. Both structures are
found to be semiconductingat low pressures and metallizing at about 80–90 GPa.
Using the complementary LDA+U approach the semiconducting state can be
explained as the result of the strong local correlationswithin the Fe d-shell.
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