Abstract
Systematic first-principles calculations were performed to study the lattice dynamics of Yb14MnSb11 and hence to obtain a wide range of its thermodynamic properties at high temperatures. The calculated results were analyzed in terms of the lattice contribution and the electronic contribution, together with a comparison with a collection of experimental thermochemical data. At 0 K, the electronic density of states showed the typical feature of a p-type semiconductor - a small amount of unoccupied electronic states exclusively made of the major spin by a range of ∼0.6 eV above the Fermi energy. It showed that the Mn atom had a ferromagnetic spin moment of ∼4 μB. As a semiconductor, it was found that the electronic contribution to the heat capacity was substantial, with an electronic heat capacity coefficient of ∼0.0006 J/mole-atom/K2.
Original language | English (US) |
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Article number | 045102 |
Journal | Journal of Applied Physics |
Volume | 123 |
Issue number | 4 |
DOIs | |
State | Published - Jan 28 2018 |
All Science Journal Classification (ASJC) codes
- General Physics and Astronomy