First principles simulations of the magnetic and structural properties of Iron

Abstract

We have implemented non-collinear GGA and a generalized Bloch's theorem to simulate unconmensurate spiral arrangements of spins in a Density Functional Theory code based on localized wave functions. We have subsequently performed a thorough study of the different states of bulk Iron. We determine the minimal basis set required to obtain reliable orderings of ground and excited states. We find that the most stable fcc phase is a spiral with an equilibrium lattice constant 3.56 A.

arXiv comment8 pages, 7 figures

References in corpus (5)

• The SIESTA method for ab initio order-N materials simulation
• Efficient index handling of multidimensional periodic boundary conditions
• Numerical atomic orbitals for linear scaling
• Systematic generation of finite-range atomic basis sets for linear-scaling calculations
• Density functional simulation of small Fe nanoparticles

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