title: The role of correlations in the high-pressure phase of FeSe.
abstract: This study addresses the structural and electronic properties of the NiAs- and MnP-type phases dominating in FeSe at high pressures. The analysis is performed using first-principle band structure calculations within the framework of the B3LYP hybrid exchange-correlation functional. Based on the volume-pressure relation deduced from the available experimental data, we optimize the form and internal coordinates of the unit cell, which agree reasonably well with experiment. In particular, the present calculations resolve the structural NiAs-MnP phase transition which occurs at about 10 GPa. Both structures are found to be semiconducting at 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 correlations within the Fe d-shell.
authors.affiliation: Institut für Anorganische Chemie und Analytische Chemie, Johannes Gutenberg Universtität, Mainz, Germany.
authors.forename: S Shahab
authors.initials: SS
authors.lastname: Naghavi
authors.forename: Stanislav
authors.initials: S
authors.lastname: Chadov
authors.forename: Claudia
authors.initials: C
authors.lastname: Felser