In Gee Kim

First-principles investigation of magnetism and electronic structures of substitutional 3d transition-metal impurities in bcc Fe

The magnetic and electronic structures of

Ab initio prediction of pressure-induced structural phase transition of superconducting FeSe

3d

A First-principles Study on Magnetism of Al Impurity in bcc Fe

impurity atoms from Sc to Zn in ferromagnetic body-centered-cubic iron are investigated using the all-electron full-potential linearized augmented plane-wave method based on the generalized gradient approximation (GGA). We found that, in general, the GGA results are closer to the experimental values than those of the local spin density approximation. The calculated formation enthalpy data indicate the importance of a systematic study on the ternary

A Convergence Test of the Full-potential Linearized Augmented Plane Wave (FLAPW) Method : Ferromagnetic Bulk BCC Fe

\text{Fe-C-}X

Strong perpendicular magnetocrystalline anisotropy of bulk and the (001) surface of DO22 Mn3Ga: a density functional study

systems rather than the binary

A first-principles investigation on the effects of magnetism on the Bain transformation of α-phase FeNi systems

\text{Fe-}X

A First-principles Study on Magnetic and Electronic Properties of Ni Impurity in bcc Fe

systems in steel design. The lattice parameters are optimized and the conditions for spin polarization at the impurity sites are discussed in terms of the local Stoner model. Our calculations, which are consistent with previous work, imply that the local spin polarizations at Sc, Ti, V, Cu, and Zn are induced by the host Fe atoms. The early transition-metal atoms couple antiferromagnetically, while the late transition-metal atoms couple ferromagnetically to the host Fe atoms. The calculated total magnetization

A systematic study on iron carbides from first-principles

(M)

Electronic structure and volume effect on thermoelectric transport in p-type Bi and Sb tellurides

of bcc Fe is reduced by impurity elements from Sc to Cr as a result of the antiferromagnetic interaction, with the opposite effect for solutes which couple ferromagnetically. The changes in

First-principles prediction of spin-density-reflection symmetry driven magnetic transition of CsCl-type FeSe

M