Antiferromagnetism in the Face-Centered Cubic Lattice. II. Magnetic Properties of MnO

Lines, M. E.; Jones, E. D.

doi:10.1103/physrev.139.a1313

Cited by 208 publications

(80 citation statements)

References 40 publications

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“…(2.4) in Ref. 9, and proportional to 1/(J 1 +J 2 ). With parameters from Table 1 it is 87 emu/g for MnO, again dominated by direct exchange, and very close to the experimental 9 80 emu/g.…”

Section: Experimental Consequencesmentioning

confidence: 88%

Heisenberg exchange in the magnetic monoxides

Harrison

2007

Phys. Rev. B

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The superexchange intertacion in transition-metal oxides, proposed initially by Anderson in 1950, is treated using contemporary tight-binding theory and existing parameters. We find also a direct exchange for nearest-neighbor metal ions, larger by a factor of order five than the superexchange. This direct exchange arises from V ddm coupling, rather than overlap of atomic charge densities, a small overlap exchange contribution which we also estimate. For FeO and CoO there is also an important negative contribution, related to Stoner ferromagnetism, from the partially filled minority-spin band which broadens when ionic spins are aligned. The corresponding J 1 and J 2 parameters are calculated for MnO, FeO, CoO, and NiO. They give good accounts of the Néel and the Curie-Weiss temperatures, show appropriate trends, and give a reasonable account of their volume dependences. For MnO the predicted value for the magnetic susceptibility at the Néel temperature and the crystal distortion arising from the antiferromagnetic transition were reasonably well given. Application to CuO 2 planes in the cuprates gives J=1220 o K, compared to an experimental 1500 o K, and for LiCrO 2 gives J 1 =4 50 o K compared to an experimental 230 o K.

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“…(2.4) in Ref. 9, and proportional to 1/(J 1 +J 2 ). With parameters from Table 1 it is 87 emu/g for MnO, again dominated by direct exchange, and very close to the experimental 9 80 emu/g.…”

Section: Experimental Consequencesmentioning

confidence: 88%

Heisenberg exchange in the magnetic monoxides

Harrison

2007

Phys. Rev. B

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“…The interatomic magnetic interactions in MnO are well studied experimentally. The magnetic behavior of MnO can be described by the simple Heisenberg model including first (J 1 =−4.8 meV) and second (J 2 =−5.6 meV) neighbor interactions [30].…”

Section: Electronic Structure Of Mno From the Viewpoint Of Interatomimentioning

confidence: 99%

“…3.2, one can try to parameterize the effective KS potential in terms of B and ∆ (basically in the spirit of LDA+U for the half-filled 3d shell), and to find these two parameters by fitting two experimental parameters of interatomic magnetic interactions, J 1 and J 2 , provided that the kinetic and non-magnetic parts of the effective KS Hamiltonian are well described on 8 According to the definition (7) of the Heisenberg model, the experimental parameters have been multiplied by S 2 =(5/2) 2 . We do not consider the trigonal distortion of the cubic lattice caused by the exchange striction effects [30].…”

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confidence: 99%

“…Unfortunately, none of the existing techniques can treat the problem of in- Table 1: Parameters of magnetic interactions in MnO obtained in LSDA, OEP and LDA+U in comparison with experimental data [30].…”

mentioning

confidence: 99%

“…All compounds which reveal the SG behavior are small-gap 30 Another famous example of magnetic 4d oxides is the ruthenates, crystallizing in the cubic, layered, and double-layered perovskite structures [65]. 31 Nevertheless, many details of this behavior remain to be understood.…”

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confidence: 99%

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Magnetic Interactions in Transition‐Metal Oxides

Solovyev

2003

ChemInform

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The correct understanding of the nature and dynamics of interatomic magnetic interactions in solids is fundamentally important. In addition to that it allows to address and solve many practical questions such as stability of equilibrium magnetic structures, designing of magnetic phase diagrams, the low-temperature spin dynamics, etc. The magnetic transition temperature is also related with the behavior of interatomic magnetic interactions. One of the most interesting classes of magnetic compounds, which exhibits the rich variety of the above-mentioned properties in the transition-metal oxides. There is no doubts that all these properties are related with details of the electronic structure. In the spin-density-functional theory (SDFT), underlying many modern first-principles electronic structure methods, there is a certain number of fundamental theorems, which in principles provides a solid theoretical basis for the analysis of the interatomic magnetic interactions. One of them is the magnetic force theorem, which connects the total energy change with the change of single-particle energies obtained from solution of the KohnSham equations for the ground state. The basic problem is that in practical implementations SDFT is always supplemented with additional approximations, such as local-spin-density approximation (LSDA), LSDA + Hubbard U , etc., which are not always adequate for the transition-metal oxides. Therefore, there is not perfect methods, and the electronic structure we typically have to deal with is always approximate. The main purpose of this article, is to show how this, sometimes very limited information about the electronic structure extracted from the conventional calculations can be used for the solution of several practical questions, accumulated in the field of magnetism of the transition-metal oxides. This point will be illustrated for colossal-magnetoresistive manganites, double perovskites, and magnetic pyrochlores. We will review both successes and traps existing in the first-principle electronic structure calculations, and make connections with the models which capture the basic physics of the considered compounds. Particularly, we will show what kind of problems can be solved by adding the Hubbard U term on the top of the LSDA description. It is by no means a panacea from all existing problems of LSDA, and one should clearly distinguish the cases when U is indeed indispensable, play a minor role, or may even lead to the systematic error.

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Magnetic Interactions in the Cubic Mott InsulatorsNiO,MnO, andCoOand the Related OxidesCuOandFeO

Lockwood

Cottam

2021

Oxide Electronics

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Antiferromagnetism in the Face-Centered Cubic Lattice. II. Magnetic Properties of MnO

Cited by 208 publications

References 40 publications

Heisenberg exchange in the magnetic monoxides

Heisenberg exchange in the magnetic monoxides

Magnetic Interactions in Transition‐Metal Oxides

Magnetic Interactions in the Cubic Mott InsulatorsNiO,MnO, andCoOand the Related OxidesCuOandFeO

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