Journal
MATERIALS CHEMISTRY AND PHYSICS
Volume 267, Issue -, Pages -Publisher
ELSEVIER SCIENCE SA
DOI: 10.1016/j.matchemphys.2021.124708
Keywords
Novel phase; High pressure; Lattice vibration; Superconductivity; Iron-based compound
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Funding
- Huachiew Chalermprakiet University
- National Research Council of Thailand [NRCT-RGNS 63]
- Ratchadapiseksomphot Fund for Postdoctoral Fellowship
- Grant for Research, Chulalongkorn University
- Sci Super-IV research grant, Faculty of Science, Chulalongkorn University
- Center of Excellence in Materials Science and Technology, Chiang Mai University
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The structural searches of iron selenide under high pressures using various methods show the appearance of two lowest enthalpy systems: orthorhombic-Pmmn and cubic-CsCl space groups. The discovery of a new metallic CsCl-phase encourages further investigation on the superconducting transition temperature at pressures greater than 110 GPa, showing a relationship between Tc value in the CsCl-type FeSe under high pressure and the Fermi surface size.
One of the key development factors for advanced functional solid-state materials is the high-pressure effect. Structural searches of iron selenide (FeSe) under pressures have been investigated using the ab initio random structure searching technique. The DFT-D2 method of Grimme with van der Waals corrections is used to calculate the physical properties such as structural, lattice-vibrational, thermodynamic, electronic, magnetic, and superconducting properties. The lowest enthalpy systems at pressures above 110 GPa appear closely in two structures which are orthorhombic-Pmmn and cubic-CsCl space groups. Besides, the temperature effect on thermodynamic properties is also analyzed using quasi-harmonic vibrational approximation. Demagnetized states of the FeSe-CsCl system can be determined from electronic structure and spin up-down states. The discovery of a new metallic CsCl-phase encourages us to investigate the superconducting transition temperature (Tc) at pressures greater than 110 GPa. This indicates that the Tc value in the CsCl-type FeSe under high pressure is related to the Fermi surface size.
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