Spin-polarization-induced structural selectivity in Pd$_3X$ and Pt$_3X$ ($X=3d$) compounds

Details Spin-polarization-induced structural selectivity in Pd$_3X$ and Pt$_3X$ ($X=3d$) compounds Spin-polarization-induced structural selectivity in Pd$_3X$ and Pt$_3X$ ($X=3d$) compounds

1995-06-29

arxiv.org/abs/mtrl-th/9506007v1

Physics

Condensed Matter

Materials Science

4 pages, REVTEX, 3 eps figures, to appear in PRL

Scientific paper

10.1103/PhysRevLett.75.1320

Spin-polarization is known to lead to important {\it magnetic} and {\it optical} effects in open-shell atoms and elemental solids, but has rarely been implicated in controlling {\it structural} selectivity in compounds and alloys. Here we show that spin-polarized electronic structure calculations are crucial for predicting the correct $T=0$ crystal structures for Pd$_3X$ and Pt$_3X$ compounds. Spin-polarization leads to (i) stabilization of the $L1_2$ structure over the $DO_{22}$ structure in Pt$_3$Cr, Pd$_3$Cr, and Pd$_3$Mn, (ii) to the stabilization of the $DO_{22}$ structure over the $L1_2$ structure in Pd$_3$Co and to (iii) ordering (rather than phase-separation) in Pt$_3$Co and Pd$_3$Cr. The results are analyzed in terms of first-principles local spin density calculations.

Affiliated with

Also associated with

No associations

Rating

Spin-polarization-induced structural selectivity in Pd$_3X$ and Pt$_3X$ ($X=3d$) compounds does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Spin-polarization-induced structural selectivity in Pd$_3X$ and Pt$_3X$ ($X=3d$) compounds, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Spin-polarization-induced structural selectivity in Pd$_3X$ and Pt$_3X$ ($X=3d$) compounds will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-105881