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

Abstract

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.

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:: Tue Feb 19 00:00:00 EST 2019

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

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

OSTI Identifier:: 1504374

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

Grant/Contract Number:: SC0012704

Resource Type:: 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},

  journal      = {Inorganic Chemistry},

  number       = 5,

  volume       = 58,

  place        = {United States},

  year         = {Tue Feb 19 00:00:00 EST 2019},

  month        = {Tue Feb 19 00:00:00 EST 2019}

}

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

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Citation Formats

Electronic structure calculations with dynamical mean-field theory journal, August 2006

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Thermoelectric properties of marcasite and pyrite FeX2 (X = Se, Te): a first principle study journal, January 2014

Pressure-induced superconductivity up to 13.1 K in the pyrite phase of palladium diselenide PdS e 2 journal, August 2017

Magnetic and transport properties of single-grain R − M g − Z n icosahedral quasicrystals [ R = Y , ( Y 1 − x Gd x ) , ( Y 1 − x Tb x ) , Tb, Dy, Ho, and Er] journal, January 1999

The metal-rich palladium chalcogenides Pd2MCh2 (M=Fe, Co, Ni; Ch=Se, Te): Crystal structure and topology of the electron density journal, January 2007

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Calculations of Mössbauer parameters in solids by DFT bandstructure calculations journal, March 2010

Calibration of the isomer shift for the 14.4 − keV transition in Fe 57 using the full-potential linearized augmented plane-wave method journal, October 2007

Systematic trends of the 57Fe Mössbauer isomer shifts in (FeOn) and (FeFn) polyhedra. Evidence of a new correlation between the isomer shift and the inductive effect of the competing bond T-X (→ Fe) (where X is O or F and T any element with a formal positive charge) journal, January 1985

The Mössbauer effect in marcasite structure iron compounds journal, January 1966

Atomic properties and chemical bonding in the pyrite and marcasite polymorphs of FeS 2 : a combined experimental and theoretical electron density study journal, January 2014

Electronic structure of FeS 2 : The crucial role of electron-lattice interaction journal, March 1998

Structural, thermal, magnetic, and electronic transport properties of the LaNi 2 (Ge 1 − x P x ) 2 system journal, February 2012

On the electrical resistivity of spin glasses journal, March 1979

Disordered electronic systems journal, April 1985

Disorder induced resistivity anomaly in Ni 2 Mn 1 + x Sn 1 - x journal, December 2014

Resistivity minima in concentrated γ- Cu 100 − x Mn x alloys (36⩽ x ⩽83) journal, March 1996

Criteria for the occurence of ferromagnetism and weak magnetic order in narrow-band metals journal, September 1991

Heavy-fermion weak-ferromagnet YbRhSb journal, January 2004

Conductivity, weak ferromagnetism, and charge instability in an α − Mn S single crystal journal, March 2005

Weak ferromagnetism induced by pressure in Yb0.8Y0.2InCu4 journal, June 2002

Calculations of the ferromagnet-to-spin-glass transition in diluted magnetic systems with an RKKY interaction journal, June 1995

Dynamic measurements in a Heisenberg spin glass: CuMn journal, May 1994

Supermagnetism journal, December 2008

Critical slowing down in spin glasses and other glasses: Fulcher versus power law journal, July 1985

Dipolar interactions in two- and three-dimensional magnetic nanoparticle arrays journal, August 2002

Spin Glass in a Geometrically Frustrated Magnet of ZnFe2O4 Nanoparticles journal, March 2018

Dynamics of an Ising Spin-Glass in the Vicinity of the Spin-Glass Temperature journal, August 1988

Magnetically tuneable nonlinear electronic properties of ZnO/La(Sr)MnO 3 ceramic composites journal, June 2006

Spin-glass transition in geometrically frustrated antiferromagnets with weak disorder journal, January 2010

Mixed-valence-driven heavy-fermion behavior and superconductivity in KNi 2 Se 2 journal, August 2012

CONCENTRATION AND TEMPERATURE DEPENDENCE OF THE MAGNETIC HEAT CAPACITY OF DILUTE Cu Mn x journal, August 1978

Transport Properties of Iron Dichalcogenides FeX 2 (X=S, Se and Te) journal, April 1998

Enhanced thermoelectric power and electronic correlations in RuSe 2 journal, April 2015

Classical and quantum spin dynamics in the fcc antiferromagnet NiS 2 with frustration journal, September 2003

Magnetic states, correlation effects and metal-insulator transition in FCC lattice journal, October 2016

Spin-driven symmetry breaking in the frustrated fcc pyrite MnS 2 journal, May 2015

Phase Diagrams in f.c.c. Binary Alloys: Frustration Effects journal, October 1986

Magnetic properties of FeAl 2 and Fe 2 Al 5 journal, June 2011

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

Electronic structure calculations with dynamical mean-field theory
journal, August 2006

Modeling the Localized-to-Itinerant Electronic Transition in the Heavy Fermion System CeIrIn5
journal, December 2007

Non-Fermi-Liquid Behavior and Double-Exchange Physics in Orbital-Selective Mott Systems
journal, November 2005

Kinetic frustration and the nature of the magnetic and paramagnetic states in iron pnictides and iron chalcogenides
journal, September 2011

Signatures of electronic correlations in iron silicide
journal, February 2012

Room Temperature Polymorphism in Metastable BiMnO ₃ Prepared by High-Pressure Synthesis
journal, April 2005

Polymorphous Transformations of Nanometric Iron(III) Oxide: A Review
journal, July 2011

Polyamorphism in a metallic glass
journal, February 2007

Pressure evolution of the low-temperature crystal structure and bonding of the superconductor FeSe $(T_{c} = 37 K)$
journal, August 2009

Experimental and Theoretical Investigation on the Relative Stability of the PdS ₂ - and Pyrite-Type Structures of PdSe ₂
journal, March 2004

Transition metal pyrite dichalcogenides. High-pressure synthesis and correlation of properties
journal, November 1968

New transition metal dichalcogenides formed at high pressure
journal, October 1966

Thermoelectric properties of marcasite and pyrite FeX2 (X = Se, Te): a first principle study
journal, January 2014

Pressure-induced superconductivity up to 13.1 K in the pyrite phase of palladium diselenide $PdS e_{2}$
journal, August 2017

Magnetic and transport properties of single-grain $R - M g - Z n$ icosahedral quasicrystals [ $R = Y,$ $(Y_{1 - x} {Gd}_{x}),$ $(Y_{1 - x} {Tb}_{x}),$ Tb, Dy, Ho, and Er]
journal, January 1999

The metal-rich palladium chalcogenides Pd2MCh2 (M=Fe, Co, Ni; Ch=Se, Te): Crystal structure and topology of the electron density
journal, January 2007

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996

Projector augmented-wave method
journal, December 1994

Generalized Gradient Approximation Made Simple
journal, October 1996

Determination of the Nuclear Quadrupole Moment of $^{57}$ Fe
journal, November 1995

Calculations of Mössbauer parameters in solids by DFT bandstructure calculations
journal, March 2010

Calibration of the isomer shift for the $14.4 − keV$ transition in ${}^{57}{Fe}$ using the full-potential linearized augmented plane-wave method
journal, October 2007

Systematic trends of the 57Fe Mössbauer isomer shifts in (FeOn) and (FeFn) polyhedra. Evidence of a new correlation between the isomer shift and the inductive effect of the competing bond T-X (→ Fe) (where X is O or F and T any element with a formal positive charge)
journal, January 1985

The Mössbauer effect in marcasite structure iron compounds
journal, January 1966

Atomic properties and chemical bonding in the pyrite and marcasite polymorphs of FeS ₂ : a combined experimental and theoretical electron density study
journal, January 2014

Electronic structure of ${FeS}_{2}$ : The crucial role of electron-lattice interaction
journal, March 1998

Structural, thermal, magnetic, and electronic transport properties of the LaNi $_{2}$ (Ge $_{1 - x}$ P $_{x}$ ) $_{2}$ system
journal, February 2012

On the electrical resistivity of spin glasses
journal, March 1979

Disordered electronic systems
journal, April 1985

Disorder induced resistivity anomaly in ${Ni}_{2} {Mn}_{1 + x} {Sn}_{1 - x}$
journal, December 2014

Resistivity minima in concentrated γ- ${Cu}_{100 - x}$ ${Mn}_{x}$ alloys (36⩽ x ⩽83)
journal, March 1996

Criteria for the occurence of ferromagnetism and weak magnetic order in narrow-band metals
journal, September 1991

Heavy-fermion weak-ferromagnet YbRhSb
journal, January 2004

Conductivity, weak ferromagnetism, and charge instability in an $α − Mn S$ single crystal
journal, March 2005

Weak ferromagnetism induced by pressure in Yb0.8Y0.2InCu4
journal, June 2002

Calculations of the ferromagnet-to-spin-glass transition in diluted magnetic systems with an RKKY interaction
journal, June 1995

Dynamic measurements in a Heisenberg spin glass: CuMn
journal, May 1994

Supermagnetism
journal, December 2008

Critical slowing down in spin glasses and other glasses: Fulcher versus power law
journal, July 1985

Dipolar interactions in two- and three-dimensional magnetic nanoparticle arrays
journal, August 2002

Spin Glass in a Geometrically Frustrated Magnet of ZnFe2O4 Nanoparticles
journal, March 2018

Dynamics of an Ising Spin-Glass in the Vicinity of the Spin-Glass Temperature
journal, August 1988

Magnetically tuneable nonlinear electronic properties of ZnO/La(Sr)MnO ₃ ceramic composites
journal, June 2006

Spin-glass transition in geometrically frustrated antiferromagnets with weak disorder
journal, January 2010

Mixed-valence-driven heavy-fermion behavior and superconductivity in KNi $_{2}$ Se $_{2}$
journal, August 2012

CONCENTRATION AND TEMPERATURE DEPENDENCE OF THE MAGNETIC HEAT CAPACITY OF DILUTE Cu Mn ^x
journal, August 1978

Transport Properties of Iron Dichalcogenides FeX ₂ (X=S, Se and Te)
journal, April 1998

Enhanced thermoelectric power and electronic correlations in RuSe ₂
journal, April 2015

Classical and quantum spin dynamics in the fcc antiferromagnet ${NiS}_{2}$ with frustration
journal, September 2003

Magnetic states, correlation effects and metal-insulator transition in FCC lattice
journal, October 2016

Spin-driven symmetry breaking in the frustrated fcc pyrite MnS ₂
journal, May 2015

Phase Diagrams in f.c.c. Binary Alloys: Frustration Effects
journal, October 1986

Magnetic properties of FeAl $_{2}$ and Fe $_{2}$ Al $_{5}$
journal, June 2011