期刊
MATERIALS CHEMISTRY AND PHYSICS
卷 267, 期 -, 页码 -出版社
ELSEVIER SCIENCE SA
DOI: 10.1016/j.matchemphys.2021.124708
关键词
Novel phase; High pressure; Lattice vibration; Superconductivity; Iron-based compound
资金
- 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
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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