Jb. Staunton et al., Spin fluctuations in nearly magnetic metals from ab initio dynamical spin susceptibility calculations: Application to Pd and Cr95V5, PHYS REV B, 62(2), 2000, pp. 1075-1082
We describe our theoretical formalism and computational scheme for making a
b initio calculations of the dynamic paramagnetic spin susceptibilities of
metals and alloys at finite temperatures. Its basis is time-dependent densi
ty functional theory within an electronic multiple scattering, imaginary ti
me Green function formalism. Results receive a natural interpretation in te
rms of overdamped oscillator systems making them suitable for incorporation
into spin fluctuation theories. For illustration we apply our method to th
e nearly ferromagnetic metal Pd and the nearly antiferromagnetic chromium a
lloy Cr95V5 We compare and contrast the spin dynamics of these two metals a
nd in each case identify those fluctuations with relaxation times much long
er than typical electronic "hopping times."