First-principles study of the electronic structure and exchange interactions in bcc europium

Exchange interactions, spin waves, and transition temperatures in itinerant magnets

“…Note that the negative exchange interaction between the second Gd nearest neighbours is in qualitative agreement with experiment [87]. On the other hand, the contribution of more distant sites to J 0 is very important in the case of bcc Eu and it yields for the converged quantity a negligible resulting value (J 0 = −0.03 mRy) [19]. Such a situation indicates an instability of the FM state with respect to a more complicated spin structure.…”

“…The standard LSDA, however, fails to describe correctly their ground-state properties [81]. We have treated 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 F o r P e e r R e v i e w O n l y two RE metals, namely, hcp Gd [18] and bcc Eu [19], in a simplified manner taking the 4f states as a part of the atomic core (with the majority 4f level occupied by 7 electrons and the minority 4f level empty). The other valence orbitals were included in the standard LSDA.…”

“…The purpose of this contribution is to review theoretical backgrounds, numerical aspects, and selected results of an approach formulated nearly two decades ago [10,11,12] (see reference [13] for a recent review), and applied by the present authors to a number of qualitatively different systems [14,15,16,17,18,19,20,21,22,23,24,25]. The review is organized as follows: section 2 lists the underlying physical concepts and approximations of the scheme and section 3 deals with computational details and specific problems related to its numerical implementation.…”

Magnetism in Density Functional Theory

“…The magnetic structure is in good agreement with first-principles calculations [4]. Bulk bcc europium has a flat spiral in [001] direction as ground state (right, bottom), the length of the q-vector, describing this precession, is correctly reproduced in DFT calculations [5] …”

Antiferromagnetic Ordering in the Fe(001) Monolayer Mediated by the Ir Substrate

“…On the other hand, possible magnetic phases of the 2D-Heisenberg model (2) can be obtained by studying its stability with respect to the periodic excitations. A similar approach was successfully used in the study of the complex magnetic stability of bccEu: starting from the FM reference state, a proper spinspiral ground state was obtained in a good agreement with the experiment [25]. Due to the sign convention in equation (2) the maximum of J(q ) corresponds to the ground state (the energy minimum).…”