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Title: Filling the holes in the CaFe 4 As 3 structure: Synthesis and magnetism of CaCo 5 As 3

Here, we investigate single crystals of CaCo 5 As 3 by means of single-crystal x-ray diffraction, microprobe, magnetic susceptibility, heat capacity, and pressure-dependent transport measurements. CaCo 5 As 3 shares the same structure of CaFe 4 As 3 with an additional Co atom filling a lattice vacancy and undergoes a magnetic transition at T M = 16 K associated with a frustrated magnetic order. CaCo 5 As 3 displays metallic behavior and its Sommerfeld coefficient (γ = 70 mJ/mol K 2) indicates a moderate enhancement of electron-electron correlations. Transport data under pressures to 2.5 GPa reveal a suppression of T M at a rate of - 0.008 K/GPa. First-principles electronic structure calculations show a complex three-dimensional band structure and magnetic moments that depend on the local environment at each Co site. Our results are compared with previous data on CaFe 4 As 3 and provide a scenario for a magnetically frustrated ground state in this family of compounds.
Authors:
ORCiD logo [1] ; ORCiD logo [1] ; ORCiD logo [1] ; ORCiD logo [1] ; ORCiD logo [1]
  1. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Publication Date:
Report Number(s):
LA-UR-17-30511
Journal ID: ISSN 2475-9953; PRMHAR
Grant/Contract Number:
AC52-06NA25396
Type:
Accepted Manuscript
Journal Name:
Physical Review Materials
Additional Journal Information:
Journal Volume: 1; Journal Issue: 2; Journal ID: ISSN 2475-9953
Publisher:
American Physical Society (APS)
Research Org:
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; Material Science
OSTI Identifier:
1481129
Alternate Identifier(s):
OSTI ID: 1372941

Ferrari Silveira Rosa, Priscila, Scott, Brian Lindley, Ronning, Filip, Bauer, Eric Dietzgen, and Thompson, Joe David. Filling the holes in the CaFe4As3 structure: Synthesis and magnetism of CaCo5As3. United States: N. p., Web. doi:10.1103/PhysRevMaterials.1.024409.
Ferrari Silveira Rosa, Priscila, Scott, Brian Lindley, Ronning, Filip, Bauer, Eric Dietzgen, & Thompson, Joe David. Filling the holes in the CaFe4As3 structure: Synthesis and magnetism of CaCo5As3. United States. doi:10.1103/PhysRevMaterials.1.024409.
Ferrari Silveira Rosa, Priscila, Scott, Brian Lindley, Ronning, Filip, Bauer, Eric Dietzgen, and Thompson, Joe David. 2017. "Filling the holes in the CaFe4As3 structure: Synthesis and magnetism of CaCo5As3". United States. doi:10.1103/PhysRevMaterials.1.024409. https://www.osti.gov/servlets/purl/1481129.
@article{osti_1481129,
title = {Filling the holes in the CaFe4As3 structure: Synthesis and magnetism of CaCo5As3},
author = {Ferrari Silveira Rosa, Priscila and Scott, Brian Lindley and Ronning, Filip and Bauer, Eric Dietzgen and Thompson, Joe David},
abstractNote = {Here, we investigate single crystals of CaCo5 As3 by means of single-crystal x-ray diffraction, microprobe, magnetic susceptibility, heat capacity, and pressure-dependent transport measurements. CaCo5 As3 shares the same structure of CaFe4 As3 with an additional Co atom filling a lattice vacancy and undergoes a magnetic transition at TM = 16 K associated with a frustrated magnetic order. CaCo5 As3 displays metallic behavior and its Sommerfeld coefficient (γ = 70 mJ/mol K2) indicates a moderate enhancement of electron-electron correlations. Transport data under pressures to 2.5 GPa reveal a suppression of TM at a rate of - 0.008 K/GPa. First-principles electronic structure calculations show a complex three-dimensional band structure and magnetic moments that depend on the local environment at each Co site. Our results are compared with previous data on CaFe4 As3 and provide a scenario for a magnetically frustrated ground state in this family of compounds.},
doi = {10.1103/PhysRevMaterials.1.024409},
journal = {Physical Review Materials},
number = 2,
volume = 1,
place = {United States},
year = {2017},
month = {7}
}

Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996
  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865