Logo RUB
  • Institute
    • ICAMS
      • Mission
      • Structure
      • Members
      • Fellows
    • Departments & Research Groups
      • Atomistic Modelling and Simulation
      • Scale-Bridging Thermodynamic and Kinetic Simulation
      • Micromechanical and Macroscopic Modelling
      • Artificial Intelligence for Integrated Material Science
      • Computational Design of Functional Interfaces
      • Scale-Bridging Simulation of Functional Composites
      • Materials Informatics and Data Science
      • High-Performance Computing in Materials Science
    • Central Services
      • Coordination Office
      • IT
  • Research
    • Overview
    • Publications
    • Software and Data
    • Collaborative research
    • Research networks
    • Young enterprises
  • Teaching
    • Overview
    • Materialwissenschaft B.Sc.
    • Materials Science and Simulation M.Sc.
    • ICAMS Graduate School
    • Student Projects
  • News & Events
    • Overview
    • News
    • Seminars and Workshops
    • Conferences
  • Services
    • Overview
    • Contact
    • Open positions
    • Travel information
 
ICAMS
ICAMS
MENÜ
  • RUB-STARTSEITE
  • Institute
    • ICAMS
    • Departments & Research Groups
    • Central Services
  • Research
    • Overview
    • Publications
    • Software and Data
    • Collaborative research
    • Research networks
    • Young enterprises
  • Teaching
    • Overview
    • Materialwissenschaft B.Sc.
    • Materials Science and Simulation M.Sc.
    • ICAMS Graduate School
    • Student Projects
  • News & Events
    • Overview
    • News
    • Seminars and Workshops
    • Conferences
  • Services
    • Overview
    • Contact
    • Open positions
    • Travel information
Home » Research » Publications

Just another WordPress site - Ruhr-Universität Bochum

High-throughput study of the structural stability and thermoelectric properties of transition metal silicides

I. Opahle, A. Parma, E. McEniry, R. Drautz, G. Madsen

New Journal of Physics, 15, 105010, (2013)

DOI: 10.1088/1367-2630/15/10/105010

Download: BibTEX

The phase stability, electronic structure and transport properties of binary 3d, 4d and 5d transition metal silicides are investigated using highthroughput density functional calculations. An overall good agreement is found between the calculated 0K phase diagrams and experiment. We introduce descriptors for the phase-stability and thermoelectric properties and hereby identify several candidates with potential for thermoelectric applications. This includes known thermoelectrics like Mn4Si7, -FeSi2, Ru2Si3 and CrSi2 as well as new potentially meta-stable materials like Rh3Si5, Fe2Si3 and an orthorhombic CrSi2 phase. Analysis of the electronic structure shows that the gap formation in most of the semiconducting transition metal silicides can be understood with simple hybridization models. The transport properties of the Mn4Si7, Ru2Ge3 and Ir3Si5 structure types and the orthorhombic CrSi2 phase are discussed. The calculated transport properties are in good agreement with available experimental data. It is shown that a better thermoelectric performance may be achieved upon optimal doping. Finally, the high-throughput data are analysed and rationalized using a simple tight-binding model.

back
{"type":"article", "name":"i.opahle201310", "author":"I. Opahle and A. Parma and E. McEniry and R. Drautz and G. Madsen", "title":"Highthroughput study of the structural stability and thermoelectric properties of transition metal silicides", "journal":"New Journal of Physics", "volume":"15", "OPTnumber":"", "OPTmonth":"10", "year":"2013", "OPTpages":"105010", "OPTnote":"", "OPTkey":"", "DOI":"10.1088/1367-2630/15/10/105010"}
Logo RUB
  • Open positions
  • Travel information
  • Imprint
  • Privacy Policy
  • Sitemap
Ruhr-Universität Bochum
Universitätsstraße 150
44801 Bochum

  • Open positions
  • Travel information
  • Imprint
  • Privacy Policy
  • Sitemap
Seitenanfang Kontrast N