Exploring finite-temperature electronic transport in CoSi alloys with transition metals (Cr, Mn, Fe, and Ni) using the KKR-CPA method
文献情報
Ho Ngoc Nam, Katsuhiro Suzuki
The finite-temperature electronic transport properties of the CoSi compound and its alloys with 3d transition metals including Fe, Cr, Mn, and Ni are elucidated by using the Korringa–Kohn–Rostoker Green's function method combined with the coherent potential approximation. On the basis of the linear response theory, the electrical resistivity of the CoSi compound observed in the experiments could be quantitatively reproduced by taking into account both local phonon displacements and antisite disorder effects. Our calculations reveal the formation of Co–Si disorders with a very small concentration and their dominant effect on resistivity in a low-temperature range. Moreover, alloying transition metals with CoSi also led to significant changes in the states of conduction electrons, which is interesting as a typical example of a rigid band scheme. Notably, we found that alloying with Ni could reduce the system's resistivity by more than 25%, suggesting its potential for enhancing the power factor of the CoSi compound for thermoelectric applications.
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掲載誌
Journal of Materials Chemistry A

Journal of Materials Chemistry A, B & C cover high quality studies across all fields of materials chemistry. The journals focus on those theoretical or experimental studies that report new understanding, applications, properties and synthesis of materials. The journals have a strong history of publishing quality reports of interest to interdisciplinary communities and providing an efficient and rigorous service through peer review and publication. The journals are led by an international team of Editors-in-Chief and Associate Editors who are all active researchers in their fields. Journal of Materials Chemistry A, B & C are separated by the intended application of the material studied. Broadly, applications in energy and sustainability are of interest to Journal of Materials Chemistry A, applications in biology and medicine are of interest to Journal of Materials Chemistry B, and applications in optical, magnetic and electronic devices are of interest to Journal of Materials Chemistry C. More than one Journal of Materials Chemistry journal may be suitable for certain fields and researchers are encouraged to submit their paper to the journal that they feel best fits for their particular article. Example topic areas within the scope of Journal of Materials Chemistry A are listed below. This list is neither exhaustive nor exclusive. Artificial photosynthesis Batteries Carbon dioxide conversion Catalysis Fuel cells Gas capture/separation/storage Green/sustainable materials Hydrogen generation Hydrogen storage Photocatalysis Photovoltaics Self-cleaning materials Self-healing materials Sensors Supercapacitors Thermoelectrics Water splitting Water treatment




