%0 Journal Article
%J Physical Review B
%D 2007
%T Magnetism of Gd5Ge4 from first principles
%A Paudyal, D.
%A Pecharsky, V. K.
%A Gschneidner, K. A.
%A Harmon, B. N.
%K APPROXIMATION
%K CORRELATION-ENERGY
%K electronic-structure
%K gd-5(si2ge2)
%K MAGNETOOPTICAL PROPERTIES
%K silicon
%K systems
%M ISI:000245328500065
%P 094427
%R 10.1103/PhysRevB.75.094427
%V 75
%X The origin of ferromagnetism appearing as a result of a magnetic-field-induced first-order phase transition in Gd5Ge4 is explored by calculating the total energy, local exchange splitting, density of states, and magnetic moments. The calculations were performed using the tight-binding linear muffin-tin orbital method within the nonlocal exchange correlation parametrization in the density functional theory including the on-site Coulomb interaction parameter. The total energy as a function of shear distortion along the a axis for two different orthorhombic structures is in agreement with experiment, indicating a first-order magnetostructural transition in Gd5Ge4. The rearrangement of Gd 5d and Ge 4p densities of states, the substantial differences in atom-projected band energies, the exchange splitting, and the magnetic moments calculated with ferromagnetic spin arrangements in the orthorhombic Sm5Ge4-type and Gd5Si4-type structures of Gd5Ge4 help to clarify the differences in the magnetic states of these two structures. Our calculations indicate that the Sm5Ge4-type structure of Gd5Ge4 is the structural ground state and that it is antiferromagnetic.
%8 Mar
%9 Article
%@ 1098-0121