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Pressure-induced structural and spin transitions of Fe₃S₄.

ABSTRACT: Greigite (Fe₃S₄), isostructural with Fe₃O₄ has recently attracted great scientific interests from material science to geology due to its complicated structure and electronic and magnetic configurations. Here, an investigation into the structural, magnetic and electronic properties of Fe₃S₄ under high pressure has been conducted by first-principle calculations based on density functional theory. The results show that a first-order phase transition of Fe₃S₄ would occur from the inverse spinel (SP) structure to the Cr₃S₄-type (CS) structure at 3.4?GPa, accompanied by a collapse of 9.7% in the volume, a redistribution of iron cations, and a half-metal to metal transition. In the CS-Fe₃S₄, Fe²⁺ located at octahedral environment firstly undergoes a transition from high-spin (HS) state to low-spin (LS) state at 8.5?GPa and Fe³⁺ subsequently does at 17?GPa. The Equation of State for different phases of Fe₃S₄ are also determined. Our results not only give some clues to explore novel materials by utilizing Fe₃S₄ but also shed light on the fundamental information of Fe₃O₄, as well as those of other SP-AB₂X₄ compounds.

SUBMITTER: Huang S

PROVIDER: S-EPMC5389354 | biostudies-literature | 2017 Apr

REPOSITORIES: biostudies-literature

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Pressure-induced structural and spin transitions of Fe3S4.

Huang Shengxuan S Kang Duan D Wu Xiang X Niu Jingjing J Qin Shan S

Scientific reports 20170412

Greigite (Fe3S4), isostructural with Fe3O4 has recently attracted great scientific interests from material science to geology due to its complicated structure and electronic and magnetic configurations. Here, an investigation into the structural, magnetic and electronic properties of Fe3S4 under high pressure has been conducted by first-principle calculations based on density functional theory. The results show that a first-order ...[more]

PMID: 28402319

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Project description:The electronic structure relevant to low spin (LS)?high spin (HS) transitions in Fe(II) coordination compounds with a FeN6 core are studied. The selected [Fe(tz)6]2+ (1) (tz = 1H-tetrazole), [Fe(bipy)3]2+ (2) (bipy = 2,2'-bipyridine), and [Fe(terpy)2]2+ (3) (terpy = 2,2':6',2?-terpyridine) complexes have been actively studied experimentally, and with their respective mono-, bi-, and tridentate ligands, they constitute a comprehensive set for theoretical case studies. The methods in this work include density functional theory (DFT), time-dependent DFT (TD-DFT), and multiconfigurational second order perturbation theory (CASPT2). We determine the structural parameters as well as the energy splitting of the LS-HS states (?EHL) applying the above methods and comparing their performance. We also determine the potential energy curves representing the ground and low-energy excited singlet, triplet, and quintet d6 states along the mode(s) that connect the LS and HS states. The results indicate that while DFT is well suited for the prediction of structural parameters, an accurate multiconfigurational approach is essential for the quantitative determination of ?EHL. In addition, a good qualitative agreement is found between the TD-DFT and CASPT2 potential energy curves. Although the TD-DFT results might differ in some respect (in our case, we found a discrepancy at the triplet states), our results suggest that this approach, with due care, is very promising as an alternative for the very expensive CASPT2 method. Finally, the two-dimensional (2D) potential energy surfaces above the plane spanned by the two relevant configuration coordinates in [Fe(terpy)2]2+ were computed at both the DFT and CASPT2 levels. These 2D surfaces indicate that the singlet-triplet and triplet-quintet states are separated along different coordinates, i.e., different vibration modes. Our results confirm that in contrast to the case of complexes with mono- and bidentate ligands, the singlet-quintet transitions in [Fe(terpy)2]2+ cannot be described using a single configuration coordinate.

Dataset Information

Pressure-induced structural and spin transitions of Fe₃S₄.

Publications

Pressure-induced structural and spin transitions of Fe<sub>3</sub>S<sub>4</sub>.

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