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

doi:https://doi.org/10.1021/acs.inorgchem.8b03089

Title: Fe _0.36(4)Pd _0.64(4)Se ₂ : Magnetic Spin-Glass Polymorph of FeSe ₂ and PdSe ₂ Stable at Ambient Pressure

Abstract

We report the synthesis and characterization of Fe _0.36(4)Pd _0.64(4)Se ₂ with a pyrite-type structure. Fe _0.36(4)Pd _0.64(4)Se ₂ was synthesized using ambient pressure flux crystal growth methods even though the space group Pa3 is high-pressure polymorph for both FeSe ₂ and PdSe ₂. 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.

Authors:

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

Publication Date:: 2019-02-19

Research Org.:: Brookhaven National Lab. (BNL), Upton, NY (United States)

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

OSTI Identifier:: 1504374

Report Number(s):: BNL-211489-2019-JAAM
Journal ID: ISSN 0020-1669

Grant/Contract Number:: SC0012704

Resource Type:: Journal Article: Accepted Manuscript

Journal Name:: Inorganic Chemistry

Additional Journal Information:: Journal Volume: 58; Journal Issue: 5; Journal ID: ISSN 0020-1669

Publisher:: American Chemical Society (ACS)

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE

Citation Formats


                    Tian, Jianjun, Ivanovski, Valentin N., Szalda, David, Lei, Hechang, Wang, Aifeng, Liu, Yu, Zhang, Weifeng, Koteski, Vasil, and Petrovic, Cedomir. Fe0.36(4)Pd0.64(4)Se2 : Magnetic Spin-Glass Polymorph of FeSe2 and PdSe2 Stable at Ambient Pressure.  United States: N. p., 2019. 
        Web.  doi:10.1021/acs.inorgchem.8b03089.

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                    Tian, Jianjun, Ivanovski, Valentin N., Szalda, David, Lei, Hechang, Wang, Aifeng, Liu, Yu, Zhang, Weifeng, Koteski, Vasil, & Petrovic, Cedomir. Fe0.36(4)Pd0.64(4)Se2 : Magnetic Spin-Glass Polymorph of FeSe2 and PdSe2 Stable at Ambient Pressure.  United States.  https://doi.org/10.1021/acs.inorgchem.8b03089

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                    Tian, Jianjun, Ivanovski, Valentin N., Szalda, David, Lei, Hechang, Wang, Aifeng, Liu, Yu, Zhang, Weifeng, Koteski, Vasil, and Petrovic, Cedomir. Tue .  
        "Fe0.36(4)Pd0.64(4)Se2 : Magnetic Spin-Glass Polymorph of FeSe2 and PdSe2 Stable at Ambient Pressure".  United States.  https://doi.org/10.1021/acs.inorgchem.8b03089.  https://www.osti.gov/servlets/purl/1504374.

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@article{osti_1504374,

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

  author       = {Tian, Jianjun and Ivanovski, Valentin N. and Szalda, David and Lei, Hechang and Wang, Aifeng and Liu, Yu and Zhang, Weifeng and Koteski, Vasil and Petrovic, Cedomir},

  abstractNote = {We report the synthesis and characterization of Fe0.36(4)Pd0.64(4)Se2 with a pyrite-type structure. Fe0.36(4)Pd0.64(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.},

  doi          = {10.1021/acs.inorgchem.8b03089},

  url          = {https://www.osti.gov/biblio/1504374},
  journal      = {Inorganic Chemistry},

  issn         = {0020-1669},

  number       = 5,

  volume       = 58,

  place        = {United States},

  year         = {2019},

  month        = {2}

}

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Works referencing / citing this record:

CSD 1878916: Experimental Crystal Structure Determination
dataset, January 2019

Tian, Jianjun; Ivanovski, Valentin N.; Szalda, David
FIZ Karlsruhe – Leibniz Institute for Information Infrastructure
https://doi.org/10.25505/fiz.icsd.cc21256j

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Title: Fe 0.36(4)Pd 0.64(4)Se 2 : Magnetic Spin-Glass Polymorph of FeSe 2 and PdSe 2 Stable at Ambient Pressure

Abstract

Citation Formats

CSD 1878916: Experimental Crystal Structure Determination dataset, January 2019

Title: Fe _0.36(4)Pd _0.64(4)Se ₂ : Magnetic Spin-Glass Polymorph of FeSe ₂ and PdSe ₂ Stable at Ambient Pressure

CSD 1878916: Experimental Crystal Structure Determination
dataset, January 2019