Predicting the Spin-Lattice Order of Frustrated Systems from First-Principles

Details Predicting the Spin-Lattice Order of Frustrated Systems from First-Principles Predicting the Spin-Lattice Order of Frustrated Systems from First-Principles

2011-06-28

arxiv.org/abs/1106.5549v2

Phys. Rev. B 84, 224429 (2011)

Physics

Condensed Matter

Strongly Correlated Electrons

Scientific paper

10.1103/PhysRevB.84.224429

A novel general method of describing the spin-lattice interactions in magnetic solids was proposed in terms of first principles calculations. The spin exchange and Dzyaloshinskii-Moriya interactions as well as their derivatives with respect to atomic displacements can be evaluated efficiently on the basis of density functional calculations for four ordered spin states. By taking into consideration the spin-spin interactions, the phonons, and the coupling between them, we show that the ground state structure of a representative spin-frustrated spinel, MgCr2 O4, is tetragonally distorted, in agreement with experiments. However, our calculations find the lowest energy for the collinear spin ground state, in contrast to previously suggested non-collinear models.

Affiliated with

Also associated with

No associations

Rating

Predicting the Spin-Lattice Order of Frustrated Systems from First-Principles 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 Predicting the Spin-Lattice Order of Frustrated Systems from First-Principles, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Predicting the Spin-Lattice Order of Frustrated Systems from First-Principles will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-40645