Role of the dimensionality of the [GaX]2 network in the Zintl phases EuGa2X2
Name:
Role of the dimensionality of the [GaX]2 network in the Zintl phases EuGa2X2.pdf
Size:
788.0Kb
Format:
PDF
Type
ArticleKAUST Department
Computational Physics and Materials Science (CPMS)Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Date
2012-11-28Online Publication Date
2012-11-28Print Publication Date
2012-11-15Permanent link to this record
http://hdl.handle.net/10754/315749
Metadata
Show full item recordAbstract
The structural, electronic, magnetic, optical, and thermoelectric properties of EuGa2X2 (X = P, As, and Sb) are investigated using first principles calculations (taking into account the onsite Coulomb interaction) and the semi-classical Boltzmanntheory. The divalent nature of Eu fulfils the Zintl principle as is confirmed by the calculated total magnetic moments of ∼7 μB. A metallic behavior is obtained for all compounds. The optical spectra originate mainly from the transitions between occupied Eu 4f states and unoccupied Eu 5d states. It is demonstrated that the two-dimensional [Ga(P/As)]2 network in EuGa2P2 and EuGa2As2 is favorable for thermoelectric applications as compared to the three-dimensional [GaSb]2 network in EuGa2Sb2.Citation
Singh N, Pöttgen R, Schwingenschlögl U (2012) Role of the dimensionality of the [GaX]2 network in the Zintl phases EuGa[sub 2]X[sub 2]. Journal of Applied Physics 112: 103714. doi:10.1063/1.4767363.Publisher
AIP PublishingJournal
Journal of Applied Physicsae974a485f413a2113503eed53cd6c53
10.1063/1.4767363