1989
DOI: 10.1103/physrevb.39.6957
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Magnetovolume instabilities and ferromagnetism versus antiferromagnetism in bulk fcc iron and manganese

Abstract: Total-energy band calculations, including an antiferromagnetic extension of the fixed-spinmoment procedure, are used to study magnetovolume effects in bulk fcc iron and maganese. By constraining these systems to have a fixed tota1 magnetic moment in a single-atom fcc unit cell, we find magnetovolume instabilities in the form of first-order transitions from nonmagnetic to ferromagnetic behavior. Constraining the moments to have fixed values in a CuAu unit ce11 of two atoms to allow for antiferromagnetic (and fi… Show more

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Cited by 401 publications
(146 citation statements)
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“…Fe nanoparticles, allowing optimisation to values higher than those in bulk b.c.c. Fe, in agreement with various calculations [18,[23][24][25] that predict a strong dependence of f.c.c. Fe atomic moments on lattice parameter.…”
Section: Introductionsupporting
confidence: 77%
“…Fe nanoparticles, allowing optimisation to values higher than those in bulk b.c.c. Fe, in agreement with various calculations [18,[23][24][25] that predict a strong dependence of f.c.c. Fe atomic moments on lattice parameter.…”
Section: Introductionsupporting
confidence: 77%
“…In the case of Fe, the traditional local order parameter, µ, gave conflicting results computationally, with the transition appearing as first [3] or second [2] order. It was not until the transition was interpreted as a topological change of the elctronic charge density, ρ( r), that the underlying nature of the phase change became apparent [4].…”
Section: Pacs Numbersmentioning
confidence: 99%
“…Less clear is the PM/LS phase change. The situation yields ambiguous results if µ is used as an order parameter, with the transition appearing as first [27,29] or second [31] order. Small changes in total energy associated with this phase change, 0.001 eV/atom [31], make the correct assignment of moment problematic.…”
mentioning
confidence: 99%
“…However, as with magnetic bcc Fe, the spin densities give rise to distinct topologies. In the case of fcc (γ) Fe, three magnetic phases are observed, high-spin, lowspin, and paramagnetic (HS, LS, and PM respectively) phases, each characterized by a different range of lattice constants [27][28][29][30][31][32]. From the VASP calculations we find the HS phase corresponds to a ≥ 3.564Å, while the LS, low volume phase, occurs for a ≤ 3.563Å, with the PM phases equilibrating at a = 3.45Å.…”
mentioning
confidence: 99%