The properties of Cu$_{x}$TiSe$_{2}$ are studied by band structure calculation based on the density functional theory for supercells. The density-of-states (DOS) for $x$=0 has a sharply raising...
Electronic Structure and Magnetic Properties of $\beta$-Ti$_{6}$Sn$_{5}$ (2006)
The electronic structure of $\beta$-Ti$_{6}$Sn$_{5}$ has been studied based on the density functional theory within the local-density approximation. The calculation indicates that...
Electronic Structure and Magnetic Properties of Y4co3 (2006)
The electronic structure of Y$_{4}$Co$_{3}$ has been studied based on the density functional theory within the local-density approximation. The calculation indicates that Y$_{4}$Co$_{3}$ is very...
Electronic Structure of Nearly Ferromagnetic compound HfZn$_{2}$ (2006)
The electronic structure of HfZn$_{2}$ has been studied based on the density functional theory within the local-density approximation. The calculation indicates that HfZn$_{2}$ shows ferromagnetic...
Electronic Structure Studies of CeAgSb2 (2006)
The electronic band structure of CeAgSb$_{2}$ has been calculated using the self-consistent full potential nonorthogonal local orbital minimum basis scheme based on the density functional theory. We...
Fermi Velocity Spectrum and Incipient Magnetism in TiBe2 (2005)
Jeong, T., Kyker, A., Pickett, W. E.
We address the origin of the incipient magnetism in TiBe$_2$ through precise first principles calculations, which overestimate the ferromagnetic tendency and therefore require correction to account...
Semimetalic antiferromagnetism in the half-Heusler compound CuMnSb (2005)
Jeong, T., Weht, Ruben, Pickett, W. E.
The half-Heusler compound CuMnSb, the first antiferromagnet (AFM) in the Mn-based class of Heuslers and half-Heuslers that contains several conventional and half metallic ferromagnets, shows a...
Kunes, J., Jeong, T., Pickett, W. E.
Electronic, magnetic, and dynamical properties of the new superconducting $\beta$-pyrochlore KOs$_2$O$_6$ and related RbOs$_2$O$_6$ and CsOs$_2$O$_6$ compounds are calculated and compared with...
Implications of the B20 Crystal Structure for the Magneto-electronic Structure of MnSi (2004)
Due to increased interest in the unusual magnetic and transport behavior of MnSi and its possible relation to its crystal structure (B20) which has unusual coordination and lacks inversion symmetry,...