Ab initio study of domain structures in half-metallic CoTi₁₋ₓMnₓSb and thermoelectric CoTi₁₋ₓScₓSb half-Heusler alloys

Title data

Miranda Mena, Joaquin ; Schoberth, Heiko G. ; Gruhn, Thomas ; Emmerich, Heike:
Ab initio study of domain structures in half-metallic CoTi₁₋ₓMnₓSb and thermoelectric CoTi₁₋ₓScₓSb half-Heusler alloys.
In: Journal of Alloys and Compounds. Vol. 650 (2015) . - pp. 728-740.
ISSN 0925-8388
DOI: https://doi.org/10.1016/j.jallcom.2015.07.193

Official URL:

Abstract in another language

Abstract We present first-principles calculations of the electronic density of state, the structures in CoTi1−xScxSb and CoTi1−xMnxSb. In addition for the latter we calculate magnetic moments. Systems with different stoichiometries are compared and low energy configurations are determined using a cluster expansion procedure. For all studied manganese concentrations, x > 0, CoTi1−xMnxSb is half-metallic and magnetic, which make it interesting for spintronic applications. In contrast, with increasing scandium concentration, the band gap of CoTixSc1–xSb closes continuously, while the material changes from a semiconductor to a non-magnetic metal. For low Sc doping this material is well suited for thermoelectric applications. The electronic states close to the Fermi energy are strongly influenced by the distribution of Ti and Mn (or Ti and Sc). This has important consequences for the usage of materials in application fields like spintronics and thermoelectrics. In general, a phase separation of the alloys into a Ti rich and a Ti poor phase is energetically favored. Using mean field theory we create a phase diagram that shows the coexistence and the spinodal region. A spontaneous demixing can be used for the creation of nanodomains within the material. In the case of CoTi1−xScxSb, the resulting reduced lattice thermal conductivity is beneficial for thermoelectric applications, while in CoTi1−xMnxSb the nanodomains are detrimental for polarization.

Further data

Item Type:	Article in a journal
Refereed:	Yes
Keywords:	71.15.Mb
Institutions of the University:	Faculties > Faculty of Engineering Science > Chair Material and Process Simulations Faculties > Faculty of Engineering Science > Former Professors > Chair Material and Process Simulations - Univ.-Prof. Dr.-Ing. Heike Emmerich Faculties Faculties > Faculty of Engineering Science Faculties > Faculty of Engineering Science > Former Professors
Result of work at the UBT:	Yes
DDC Subjects:	500 Science > 530 Physics 500 Science > 540 Chemistry 600 Technology, medicine, applied sciences > 620 Engineering
Date Deposited:	14 Mar 2016 10:50
Last Modified:	28 Jun 2022 13:49
URI:	https://eref.uni-bayreuth.de/id/eprint/31727