Total-energy method based on the exact muffin-tin orbitals theory

Vitos, Levente

doi:10.1103/physrevb.64.014107

Cited by 588 publications

(347 citation statements)

References 35 publications

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“…Although disorder of any arbitrary degree is now routinely addressed by the mean field Coherent Potential Approximation (CPA) 46 in conjunction with multiple scattering Green's function methods 47,48 , it has a serious limitation in dealing with systems having significant local distortions. In case of ternary spinels, the local distortion is substantial even without cation disorder as is being seen by the deviations of the oxygen parameter u from it's ideal value of 0.25 42,49,50 .…”

Section: Conc Composition Atmentioning

confidence: 99%

First-principles investigations into the thermodynamics of cation disorder and its impact on electronic structure and magnetic properties of spinel Co(Cr_1–xMn_x)₂O₄

Das

Ghosh

2016

J. Phys.: Condens. Matter

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Cation disorder over different crystallographic sites in spinel oxides is known to affect their properties. Recent experiments on Mn doped multiferroic CoCr2O4 indicate that a possible distribution of Mn atoms among tetrahedrally and octahedrally coordinated sites in the spinel lattice give rise to different variations in the structural parameters and saturation magnetisations in different concentration regimes of Mn atoms substituting the Cr. A composition dependent magnetic compensation behaviour points to the role conversions of the magnetic constituents. In this work, we have investigated the thermodynamics of cation disorder in Co (Cr1−xM nx) 2 O4 system and it's consequences on the structural, electronic and magnetic properties, using results from first-principles electronic structure calculations. We have computed the variations in the cation-disorder as a function of Mn concentration and the temperature and found that at the annealing temperature of the experiment many of the systems exhibit cation disorder. Our results support the interpretations of the experimental results regarding the qualitative variations in the sub-lattice occupancies and the associated magnetisation behaviour, with composition. We have analysed the variations in structural, magnetic and electronic properties of this system with variations in the compositions and the degree of cation disorder from the variations in their electronic structures and by using the ideas from crystal field theory. Our study provides a complete microscopic picture of the effects that are responsible for composition dependent behavioural differences of the properties of this system. This work lays down a general framework, based upon results from first-principles calculations, to understand and analyse the substitutional magnetic spinel oxides A (B1−xCx) 2 O4 in presence of cation disorder.

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Section: Conc Composition Atmentioning

confidence: 99%

First-principles investigations into the thermodynamics of cation disorder and its impact on electronic structure and magnetic properties of spinel Co(Cr_1–xMn_x)₂O₄

Das

Ghosh

2016

J. Phys.: Condens. Matter

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“…The calculations we have referred to as exact muffin-tin orbitals (EMTO) are performed using a scalar-relativistic Green's function technique based on an improved screened KorringaKohn-Rostoker method, where the one-electron potential is represented by optimized overlapping muffin-tin (OOMT) potential spheres [20][21][22][23][24]. Inside the potential spheres the potential is spherically symmetric and it is constant between spheres.…”

Section: Computational Detailsmentioning

confidence: 99%

Ab initio calculations of elastic constants of the bcc V–Nb system at high pressures

Landa

Klepeis

Söderlind

et al. 2006

Journal of Physics and Chemistry of Solids

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“…In the iteration procedure the LDA+DMFT Green's function is used to calculate the charge and spin densities. Finally, for the charge self-consistent calculation one constructs the new LDA effective potential from the spin and charge densities [12], using the Poisson equation in the spherical cell approximation [13].…”

Section: Introductionmentioning

confidence: 99%

Multiple-scattering formalism for correlated systems: A KKR-DMFT approach

Minář¹,

Chioncel

Perlov³

et al. 2005

Phys. Rev. B

130

150

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We present a charge and self-energy self-consistent computational scheme for correlated systems based on the Korringa-Kohn-Rostoker (KKR) multiple scattering theory with the many-body effects described by the means of dynamical mean field theory (DMFT). The corresponding local multi-orbital and energy dependent self-energy is included into the set of radial differential equations for the single-site wave functions. The KKR Green's function is written in terms of the multiple scattering path operator, the later one being evaluated using the single-site solution for the t-matrix that in turn is determined by the wave functions. An appealing feature of this approach is that it allows to consider local quantum and disorder fluctuations on the same footing.Within the Coherent Potential Approximation (CPA) the correlated atoms are placed into a combined effective medium determined by the dynamical mean field theory (DMFT) self-consistency condition. Results of corresponding calculations for pure Fe, Ni and Fe x Ni 1−x alloys are presented.

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Total-energy method based on the exact muffin-tin orbitals theory

Cited by 588 publications

References 35 publications

First-principles investigations into the thermodynamics of cation disorder and its impact on electronic structure and magnetic properties of spinel Co(Cr_1–xMn_x)₂O₄

First-principles investigations into the thermodynamics of cation disorder and its impact on electronic structure and magnetic properties of spinel Co(Cr_1–xMn_x)₂O₄

Ab initio calculations of elastic constants of the bcc V–Nb system at high pressures

Multiple-scattering formalism for correlated systems: A KKR-DMFT approach

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Total-energy method based on the exact muffin-tin orbitals theory

Cited by 588 publications

References 35 publications

First-principles investigations into the thermodynamics of cation disorder and its impact on electronic structure and magnetic properties of spinel Co(Cr1–xMnx)2O4

First-principles investigations into the thermodynamics of cation disorder and its impact on electronic structure and magnetic properties of spinel Co(Cr1–xMnx)2O4

Ab initio calculations of elastic constants of the bcc V–Nb system at high pressures

Multiple-scattering formalism for correlated systems: A KKR-DMFT approach

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Product

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About

First-principles investigations into the thermodynamics of cation disorder and its impact on electronic structure and magnetic properties of spinel Co(Cr_1–xMn_x)₂O₄

First-principles investigations into the thermodynamics of cation disorder and its impact on electronic structure and magnetic properties of spinel Co(Cr_1–xMn_x)₂O₄