Fe0.36(4)Pd0.64(4)Se2 : Magnetic Spin-Glass Polymorph of FeSe2 and PdSe2 Stable at Ambient Pressure

Tian, Jianjun; Ivanovski, Valentin N.; Szalda, David; Lei, Hechang; Wang, Aifeng; Liu, Yu; Zhang, Weifeng; Koteski, Vasil; Petrovic, Cedomir

doi:10.1021/acs.inorgchem.8b03089

Title: Fe_0.36(4)Pd_0.64(4)Se₂ : Magnetic Spin-Glass Polymorph of FeSe₂ and PdSe₂ Stable at Ambient Pressure

Journal Article · 18 February 2019 · Inorganic Chemistry

DOI: https://doi.org/10.1021/acs.inorgchem.8b03089 · OSTI ID:1504374

Tian, Jianjun ^[1]; Ivanovski, Valentin N. ^[2]; Szalda, David ^[3]; Lei, Hechang ^[4]; Wang, Aifeng ^[5];

^[5]; Zhang, Weifeng ^[6];

^[7];

^[5]

Brookhaven National Lab. (BNL), Upton, NY (United States). Condensed Matter Physics, Materials Science Dept.; Henan Univ., Kaifeng (China). Henan Key Lab. of Photovoltaic Materials and School of Physics & Electronics
Univ. of Belgrade, Belgrade (Serbia). Vinca Inst. of Nuclear Sciences
City Univ. (CUNY), NY (United States). Baruch College, Dept. of Natural Science
Renmin Univ. of China, Beijing (China). Dept. of Physics and Beijing Key Lab. of Opto-electronic Functional Materials & Micro-nano Devices
Brookhaven National Lab. (BNL), Upton, NY (United States). Condensed Matter Physics, Materials Science Dept.
Henan Univ., Kaifeng (China). Henan Key Lab. of Photovoltaic Materials and School of Physics & Electronics
Univ. of Belgrade, Belgrade (Serbia). Vinca Inst. of Nuclear Sciences

We report the synthesis and characterization of Fe_0.36(4)Pd_0.64(4)Se₂ with a pyrite-type structure. Fe_0.36(4)Pd_0.64(4)Se₂ was synthesized using ambient pressure flux crystal growth methods even though the space group Pa3 is high-pressure polymorph for both FeSe₂ and PdSe₂. Combined experimental and theoretical analysis reveal magnetic spin glass state below 23 K in 1000 Oe that stems from random Fe/Pd occupancies on the same atomic site. The frozen-in magnetic randomness contributes significantly to electronic transport. Electronic structure calculations confirm dominant d-electron character of hybridized bands and large density of states near the Fermi level. Flux-grown single crystal alloys in Pd–Fe–Se atomic system therefore open new pathway for exploring different polymorphs in crystal structures and their novel properties.

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Research Organization:: Brookhaven National Laboratory (BNL), Upton, NY (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: SC0012704

OSTI ID:: 1504374

Report Number(s):: BNL--211489-2019-JAAM

Journal Information:: Inorganic Chemistry, Journal Name: Inorganic Chemistry Journal Issue: 5 Vol. 58; ISSN 0020-1669

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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Title: Fe_0.36(4)Pd_0.64(4)Se₂ : Magnetic Spin-Glass Polymorph of FeSe₂ and PdSe₂ Stable at Ambient Pressure