Peculiar Magnetic and Transport Properties of CuFeS2: Defects Play a Key Role

Our study targets some of the long-standing questions concerning the somewhat mysterious properties of chalcopyrite CuFeS2. We show that defect chemistry in connection with charge transfer within t...

[1]  K. Schwarz,et al.  WIEN2k: An APW+lo program for calculating the properties of solids. , 2020, The Journal of chemical physics.

[2]  M. Kanatzidis,et al.  Anomalously Large Seebeck Coefficient of CuFeS2 Derives from Large Asymmetry in the Energy Dependence of Carrier Relaxation Time , 2020 .

[3]  J. Hejtmánek,et al.  Thermoelectric properties and stability of Tl-doped SnS , 2019, Journal of Alloys and Compounds.

[4]  A. Mishra,et al.  Temperature-dependent properties of magnetic CuFeS2 from first-principles calculations: Structure, mechanics, and thermodynamics , 2019, AIP Advances.

[5]  J. Navrátil,et al.  Thermoelectric and Transport Properties of n-type Palladium-Doped Chalcopyrite Cu1−xPdxFeS2 Compounds , 2019, Journal of Electronic Materials.

[6]  N. Kobayashi,et al.  Thermoelectric properties of a magnetic semiconductor CuFeS2 , 2017 .

[7]  X. Su,et al.  Thermoelectric performance of CuFeS 2+2x composites prepared by rapid thermal explosion , 2017 .

[8]  M. Kanatzidis,et al.  The Role of Zn in Chalcopyrite CuFeS2: Enhanced Thermoelectric Properties of Cu1–xZnxFeS2 with In Situ Nanoprecipitates , 2017 .

[9]  K. Grasza,et al.  Hall effect in hopping regime , 2016 .

[10]  A. Khan,et al.  Thermoelectricity Generation and Electron-Magnon Scattering in a Natural Chalcopyrite Mineral from a Deep-Sea Hydrothermal Vent. , 2015, Angewandte Chemie.

[11]  I. P. R. Moreira,et al.  Electronic Structure and Magnetic Properties of CuFeS2. , 2015, Inorganic chemistry.

[12]  Yan Cheng,et al.  Structural, electronic, and elastic properties of CuFeS2: first-principles study , 2015 .

[13]  G. J. Snyder,et al.  Thermoelectric transport properties of diamond-like Cu1?xFe1+xS2 tetrahedral compounds , 2014 .

[14]  Y. Isoda,et al.  Phase Stability and Thermoelectric Properties of CuFeS2-Based Magnetic Semiconductor , 2014, Journal of Electronic Materials.

[15]  Jingfeng Li,et al.  Synthesis and property evaluation of CuFeS2−x as earth-abundant and environmentally-friendly thermoelectric materials , 2013 .

[16]  K. Knight,et al.  Acentric magnetic and optical properties of chalcopyrite (CuFeS2) , 2012, Journal of physics. Condensed matter : an Institute of Physics journal.

[17]  S. Hull,et al.  A high temperature diffraction-resistance study of chalcopyrite, CuFeS2 , 2011 .

[18]  W. G. Marshall,et al.  THE LOW-TEMPERATURE AND HIGH-PRESSURE THERMOELASTIC AND STRUCTURAL PROPERTIES OF CHALCOPYRITE, CuFeS2 , 2011 .

[19]  Shik Shin,et al.  Characterization of Fe 3d states in CuFeS2 by resonant X‐ray emission spectroscopy , 2009 .

[20]  R. Rosenberg,et al.  The oxidation states of copper and iron in mineral sulfides, and the oxides formed on initial exposure of chalcopyrite and bornite to air , 2006 .

[21]  Y. Jirásková,et al.  CONFIT: Mössbauer spectra fitting program , 2006 .

[22]  David J. Singh,et al.  BoltzTraP. A code for calculating band-structure dependent quantities , 2006, Comput. Phys. Commun..

[23]  R. Pattrick,et al.  Electrical and magnetic properties of sulfides , 2006 .

[24]  G. Sawatzky,et al.  Cu and Fe valence states in CuFeS2 , 2004 .

[25]  G. Sawatzky,et al.  The electronic structure and superexchange interactions in transition-metal compounds , 1987 .

[26]  R. A. Robie,et al.  Low-temperature heat capacity and entropy of chalcopyrite (CuFeS2): estimates of the standard molar enthalpy and Gibbs free energy of formation of chalcopyrite and bornite (Cu5FeS4)☆ , 1985 .

[27]  J. Tossell,et al.  The electronic structure of CuFeS2, chalcopyrite, from x‐ray emission and x‐ray photoelectron spectroscopy and Xα calculations , 1982 .

[28]  K. Sato,et al.  OPTICAL, ELECTRICAL AND MAGNETIC PROPERTIES OF CHALCOPYRITE, CuFeS2 , 1975 .

[29]  J. Gill,et al.  Exsolution Products in Heated Chalcopyrite , 1972 .

[30]  J. Kanamori,et al.  Superexchange interaction and symmetry properties of electron orbitals , 1959 .

[31]  C. Goodman,et al.  New Semiconductors with the Chalcopyrite Structure , 1956 .

[32]  C. Goodman,et al.  Semiconductors with Chalcopyrite Structure , 1956, Nature.

[33]  L. Pauling,et al.  The Crystal Structure of Chalcopyrite CuFeS2 , 1932 .

[34]  J. H. Ellis,et al.  The Crystal Structure of Chalcopyrite Determined by X Rays. , 1917, Proceedings of the National Academy of Sciences of the United States of America.