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Violation of the Rule of Parsimony: Mixed Local Moment and Itinerant Fe Magnetism in FeGeN
Mari Tsumuraya, David J. Singh
Ternary iron nitrides are of considerable interest due to their diverse magnetic properties. We find, based on first principles calculations, that the relatively minor structural d…
Phonon self-energy and origin of anomalous neutron scattering spectra in SnTe and PbTe thermoelectrics
C. W. Li, O. Hellman, J. Ma +8
The anharmonic lattice dynamics of rock-salt thermoelectric compounds SnTe and PbTe are investigated with inelastic neutron scattering (INS) and first-principles calculations. The…
Electronic structure and Magnetism in BaMnAs and BaMnSb
J. an, A. S. Sefat, D. J. Singh +1
We study the properties of ThCrSi structure BaMnAs and BaMnSb using density functional calculations of the electronic and magnetic as well experimental meas…
Metallic "Ferroelectricity" in the Pyrochlore Cd2Re2O7
I. A. Sergienko, V. Keppens, M. McGuire +8
A class of materials known as ``ferroelectric metals'' was discussed theoretically by Anderson and Blount in 1965 [Phys. Rev. Lett. 14, 217 (1965)], but to date no examples of this…
Transport, optical and electronic properties of the half metal CrO2
I. I. Mazin, D. J. Singh, Claudia Ambrosch-Draxl
The electronic structure of CrO_2 is critically discussed in terms of the relation of existing experimental data and well converged LSDA and GGA calculations of the electronic stru…