Crystal, magnetic, and electronic structures, and properties of new BaMnPnF (Pn = As, Sb, Bi)

Abstract

New fluoropnictides BaMnPnF with Pn = As, Sb, Bi, are synthesized by stoichiometric reaction of elements with BaF\_2. The compounds crystallize in the tetragonal P4/nmm (No. 129, Z = 2) space group, with the ZrCuSiAs-type structure, as indicated by single crystal and powder X-ray diffraction results. Electrical resistivity results indicate that Pn = As, Sb, and Bi are semiconductors with band gaps of E\_g = 0.73 eV, E\_g = 0.48 eV and E\_g = 0.003 eV, respectively. Powder neutron diffraction reveals a G-type antiferromagnetic order below T\_N = 338(1) K for Pn = As, and below T\_N = 272(1) K for Pn = Sb. Magnetic susceptibility increases with temperature above 100 K for all the materials. Density functional calculations also find semiconducting antiferromagnetic compounds with strong in-plane and weaker out-of-plane exchange coupling that may result in non-Curie Weiss behavior above T\_N. There is strong covalency between Mn and pnictogen elements. The ordered magnetic moments are 3.65(5) μB/Mn for Pn = As, and 3.66(3) μB/Mn for Pn = Sb at 4 K, as refined from neutron diffraction experiments.

Accepted for publication in Scientific Reports

References in corpus (14)

• Superconductivity at 38 K in the iron arsenide (Ba1-xKx)Fe2As2
• Superconductivity at 22 K in Co-doped BaFe2As2 Crystals
• The superconductivity at 18 K in LiFeAs system
• Thorium-doping induced superconductivity up to 56 K in Gd1-xThxFeAsO
• Phase transitions in LaFeAsO: structural, magnetic, elastic, and transport properties, heat capacity and Mossbauer spectra
• Doping-dependent Phase Diagram of LaO{\it M}As ({\it M}=V--Cu) and Electron-type Superconductivity near Ferromagnetic Instability
• Itinerant Ferromagnetism in layered crystals LaCoOX (X = P, As)
• Electronic structure and Magnetism in BaMn${}_2$As${}_2$ and BaMn${}_2$Sb${}_2$
• High-T_c superconductivity induced by doping rare earth elements into CaFeAsF
• A variable temperature study of the crystal and magnetic structures of the giant magnetoresistant materials LnMnAsO (Ln = La, Nd)
• From antiferromagnetic insulator to correlated metal in pressurized and doped LaMnPO
• Crystals, magnetic and electronic properties of a new ThCr2Si2-type BaMn2Bi2 and K-doped compositions
• Local moments and symmetry breaking in metallic PrMnSbO
• A direct probe of the variability of Coulomb correlation in Fe-pnictide superconductors

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