On the exchange interactions in some 3d-metal ionic compounds

Jongh, L.J. de; Block, R.

doi:10.1016/0378-4363(75)90033-9

Cited by 94 publications

(70 citation statements)

References 58 publications

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“…In fact, the dependence of the magnetic coupling constant J on the distance between nearest neighbor magnetic centers is usually Jϳr Ϫn with 12уnу6, depending on the compound. 46 Therefore, it is preferable to use the experimental structure and thus avoid any bias introduced by the use of a different crystal structure. We will return to this point in the forthcoming discussion.…”

Section: Computational Detailsmentioning

confidence: 99%

Electronic and magnetic structure ofLaMnO3from hybrid periodic density-functional theory

2004

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The electronic and magnetic structures of the LaMnO 3 compound have been studied by means of periodic calculations within the framework of spin polarized hybrid density-functional theory. In order to quantify the role of approximations to electronic exchange and correlation three different hybrid functionals have been used which mix nonlocal Fock and local Dirac-Slater exchange. Periodic Hartree-Fock results are also reported for comparative purposes. The A-antiferromagnetic ground state is properly predicted by all methods including Hartree-Fock exchange. In general, the different hybrid methods provide a rather accurate description of the band gap and of the two magnetic coupling constants, strongly suggesting that the corresponding description of the electronic structure is also accurate. An important conclusion emerging from this study is that the nature of the occupied states near the Fermi level is intermediate between the Hartree-Fock and local density approximation descriptions with a comparable participation of both Mn and O states.

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Section: Computational Detailsmentioning

confidence: 99%

Electronic and magnetic structure ofLaMnO3from hybrid periodic density-functional theory

2004

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“…However, some of the compounds studied are classified as Isingtype systems whereas others are mostly of the Heisenberg type. 22,23,35 Since the fitting of the Hartree-Fock energies to the Ising or to the molecular field approximation to the to explain antiferromagnetic coupling is in principle accounted for by the UHF formalism. Previous calculations with the same model ͑see the references in the Introduction͒ and recent work on cluster models at various levels of theory [31][32][33][34] have shown that the UHF approach usually gives too small antiferromagnetic coupling constants ͑usually 20-30 % of the experimental value; the underestimation is shown 31,32 to be due to the small amount of electron-electron correlation included in the UHF approach͒, and a reasonably good description of the ferromagnetic interactions.…”

Section: Magnetic Coupling and Spin Densitymentioning

confidence: 99%

Ab initiostudy ofMF2(M=Mn,
Moreira
¹
,
Dovesi
²
,
Roetti
³

et al. 2000
Phys. Rev. B
48
2
8
0
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The ab initio periodic unrestricted Hartree-Fock method has been applied in the investigation of the groundstate structural, electronic, and magnetic properties of the rutile-type compounds M F 2 (M ϭMn, Fe, Co, and Ni͒. All electron Gaussian basis sets have been used. The systems turn out to be large band-gap antiferromagnetic insulators; the optimized geometrical parameters are in good agreement with experiment. The calculated most stable electronic state shows an antiferromagnetic order in agreement with that resulting from neutron scattering experiments. The magnetic coupling constants between nearest-neighbor magnetic ions along the ͓001͔, ͓111͔, and ͓100͔ ͑or ͓010͔͒ directions have been calculated using several supercells. The resulting ab initio magnetic coupling constants are reasonably satisfactory when compared with available experimental data. The importance of the Jahn-Teller effect in FeF 2 and CoF 2 is also discussed.

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“…X-ray diffraction [ 52 ] on LaECuO4 under quasihydrostatic pressure shows that the tetragonal-to-orthorhombic transition temperature is depressed by pressure. Decreasing orthorhombicity with pressure implies a pressure-induced reduction in the interlayer magnetic coupling; whereas the empirical rule [53] that the 2D exchange coupling J2D is proportional to 1/r ~2, where r is the distance between magnetic ions, implies an increasing in-plane magnetic coupling with pressure. Resistance measurements at 75 K find [32,45] dln Hc/dP ~ --0.4%/kbar, which together with [31] dln TN/dP "-~-0.2%/kbar implies that TN is determined primarily by the interlayer magnetic coupling rather than the in-plane superexchange.…”

Section: Magnetic Propertiesmentioning

confidence: 99%

Properties of La2CuO4 and related compounds

Cheong

Thompson

Fisk

1989

Physica C: Superconductivity

119

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We review the crystal chemical, electronic, magnetic and superconducting properties of La2CuO4 and related planar-cuprate materials, with emphasis on single-crystal results. Although magnetism due to divalent copper ions clearly is evident in nonsuperconducting crystals, experiments do not reveal any direct relationship between localized copper spins and high temperature superconductivity. We also indicate areas where important information is lacking for our understanding of these materials.

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On the exchange interactions in some 3d-metal ionic compounds

Cited by 94 publications

References 58 publications

Electronic and magnetic structure ofLaMnO3from hybrid periodic density-functional theory

Electronic and magnetic structure ofLaMnO3from hybrid periodic density-functional theory

Ab initiostudy ofMF2(M=Mn,
Moreira
¹
,
Dovesi
²
,
Roetti
³

et al. 2000
Phys. Rev. B
48
2
8
0
View full text Add to dashboard Cite

Properties of La2CuO4 and related compounds

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On the exchange interactions in some 3d-metal ionic compounds

Cited by 94 publications

References 58 publications

Electronic and magnetic structure ofLaMnO3from hybrid periodic density-functional theory

Electronic and magnetic structure ofLaMnO3from hybrid periodic density-functional theory

Ab initiostudy ofMF2(M=Mn,Moreira1, Dovesi2, Roetti3 et al. 2000Phys. Rev. B48280View full textAdd to dashboardCite

Properties of La2CuO4 and related compounds

Contact Info

Product

Resources

About

Ab initiostudy ofMF2(M=Mn,
Moreira
¹
,
Dovesi
²
,
Roetti
³

et al. 2000
Phys. Rev. B
48
2
8
0
View full text Add to dashboard Cite