Relationships between structure and low-dimensional magnetism in fluorides

Tressaud, A.; Dance, J.M.

doi:10.1007/bfb0111297

Cited by 26 publications

(9 citation statements)

References 212 publications

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“…The antiferromagnetic compounds VF 2 (d 3 ), MnF 2 (d 5 ), and KMnF 3 (d 5 ) are Slater insulators. 78,79 Here we simulate VF 2 , MnF 2 , and KMnF 3 with C-type magnetic order. 80 Na 3 MnF 6 (d 4 ) is known experimentally to be insulating, however, the magnetic properties have not been throughly explored.…”

Section: Compounds and Crystal Datamentioning

confidence: 99%

Assessing exchange-correlation functional performance for structure and property predictions of oxyfluoride compounds from first principles

Charles

Rondinelli

2016

Phys. Rev. B

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Motivated by the resurgence of electronic and optical property design in ordered fluoride and oxyfluoride compounds, we present a density functional theory (DFT) study on 19 materials with structures, ranging from simple to complex, and variable oxygen-to-fluorine ratios. We focus on understanding the accuracy of the exchange-correlation potentials (Vxc) to DFT for the prediction of structural, electronic, and lattice dynamical properties at four different levels of theory, i.e., the local density approximation (LDA), generalized gradient approximation (GGA), metaGGA, and hybrid functional level which includes fractions of exact exchange. We investigate in detail the metaGGA functionals MS2 [Sun et al., Phys. Rev. Lett., 111, 106401 (2013)] and SCAN [Sun et al., Phys. Rev. Lett., 115, 036402 (2015)], and show that although the metaGGAs show improvements over the LDA and GGA functionals in describing the electronic structure and phonon frequencies, the static structural properties of fluorides and oxyfluorides are often more accurately predicted by the GGA-level functional PBEsol. Results from LDA calculations are unsatisfactory for any compound regardless of oxygen concentration. PBEsol or HSE06 gives good performance in all oxide or all fluoride compounds. For the oxyfluorides, PBEsol is consistently more accurate for structural properties across all oxygen concentrations, however, we stress the need for detailed property assessment with various functionals for oxyfluorides with variable composition. The "best" functional is anticipated to be more strongly dependent on the property of interest. Our study provides useful insights in selecting an Vxc that achieves the best performance comprise, enabling more accurate predictive design of functional fluoride-based materials with density functional theory.

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Section: Compounds and Crystal Datamentioning

confidence: 99%

Assessing exchange-correlation functional performance for structure and property predictions of oxyfluoride compounds from first principles

Charles

Rondinelli

2016

Phys. Rev. B

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“…As in this series of AMnF 4 compounds, the exchange energies strongly vary with the bridge angles (Table 4), it seems possible to correlate this feature with possible exchange pathways in the structures, [31,48] and the bridging angles /? [49][50][51][52] were taken from the literature.…”

Section: Magnetostructural Correlations In the Amnf 4 Seriesmentioning

confidence: 99%

Magnetism of Alkalitetrafluoromanganates (III) AMnF₄ (A = K, Rb, Cs): Neutron Diffraction, Mössbauer and Magnetization Investigations

Molinier

Frommen

Massa

et al. 1993

Zeitschrift Für Naturforschung A

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The magnetic properties of the d 4 Jahn-Teller systems A'Mn m F 4 with layered structures were investigated. Neutron diffraction on powders of KMnF 4 and RbMnF 4 revealed different antiferromagnetic spin arrangements below T N = 4.5 K and 2.3 K, respectively: for KMnF 4 canted antiparallel along a and b, for RbMnF 4 parallel along a and antiparallel along b, in both cases parallel along c, the stacking direction of layers. Mössbauer investigations on 57 Fe doped KMnF 4 confirmed a spin orientation approximately within the layer plane. A discussion is given of the contributions to the magnetic hyperfine field and the Mössbauer linewidth in quasi-two-dimensional antiferromagnets with Ising anisotropy due to thermal excitation of domain wall dynamics (solitons). The experimental data seem to confirm the predicted exponential temperature dependence of the linewidth. From magnetization measurements on powders and a single crystal of KMnF 4 the 2-d exchange energy and the out-of-plane and in-plane anisotropies could be extracted. In addition, from susceptibility measurements the exchange energies of NaMnF 4 , RbMnF 4 and CsMnF 4 were calculated. A linear dependence of these exchange energies (positive for ferromagnetic CsMnF 4 , negative for the other AMnF 4 compounds) on the cos 2 of the Mn-F-Mn bridge angle is observed and compared with the behaviour of the AFeF 4 compounds which is also linear but with reverse sign of the slope. The specific superexchange mechanisms active in Jahn-Teller systems with antiferrodistortively ordered layers are suggested to be responsible for these findings.

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“…They have received considerable attention in several fields: Solid-state lasers (Mn 3ϩ -doped Y 3 Among these materials, Mn 3ϩ fluorides present a wide variety of structural, optical, and magnetic properties, which have been studied extensively in order to establish structural correlations. [13][14][15][16][17][18][19][20] It is well known that their crystallographic structure is strongly influenced by the chemical stoichiometry. Depending on the composition as A 3 MnF 6 , A 2 MnF 5 , or AMnF 4 ͑A: monovalent cation͒ the number of shared F Ϫ ligands between MnF 6 3Ϫ units increases, leading to structural arrangements of different dimensionality.…”

Section: Introductionmentioning

confidence: 99%

Correlations between structure and optical properties in Jahn–Teller Mn3+ fluorides: A study of TlMnF4 and NaMnF4 under pressure

Rodrı́guez

Aguado

2003

The Journal of Chemical Physics

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This work investigates the Jahn-Teller ͑JT͒ distortion in different Mn 3ϩ fluoride series by optical absorption ͑OA͒ spectroscopy. The aim is to establish correlations between the local structure of the formed MnF 6 3Ϫ derived from x-ray diffraction and the JT splitting associated with the parent octahedral 5 E g (3z 2 Ϫr 2 ,x 2 Ϫy 2) and 5 T 2g (xy,xz,yz) states, ⌬ e and ⌬ t , obtained from the OA spectrum. A salient feature is the linear relation exhibited by both ⌬ e and ⌬ t with the tetragonal coordinate Q along the whole series. From these relations we derive suitable electron-ion coupling coefficients related to the 5 E g and 5 T 2g states whose values play a key role in the e E and e T JT theory, respectively. The results of these correlations are applied to investigate the structural variations undergone by the two-dimensional compounds NaMnF 4 and TlMnF 4 under pressure using OA spectroscopy. Interestingly, the analysis carried out is relevant since it provides useful information on the Mn 3ϩ local structure, a task that is difficult to achieve using extended x-ray-absorption fine structure under pressure due to the high absorption of the diamond anvils. We conclude that the effect of pressure in NaMnF 4 is to reduce progressively the JT distortion of the complex, keeping its tetragonal symmetry. The pressure effects in TlMnF 4 are more drastic, leading to pressure-induced structural phase transitions of low symmetry. At variance with NaMnF 4 , the high-pressure Mn 3ϩ local structure seems to have significant rhombic distortions.

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Relationships between structure and low-dimensional magnetism in fluorides

Cited by 26 publications

References 212 publications

Assessing exchange-correlation functional performance for structure and property predictions of oxyfluoride compounds from first principles

Assessing exchange-correlation functional performance for structure and property predictions of oxyfluoride compounds from first principles

Magnetism of Alkalitetrafluoromanganates (III) AMnF₄ (A = K, Rb, Cs): Neutron Diffraction, Mössbauer and Magnetization Investigations

Correlations between structure and optical properties in Jahn–Teller Mn3+ fluorides: A study of TlMnF4 and NaMnF4 under pressure

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Relationships between structure and low-dimensional magnetism in fluorides

Cited by 26 publications

References 212 publications

Assessing exchange-correlation functional performance for structure and property predictions of oxyfluoride compounds from first principles

Assessing exchange-correlation functional performance for structure and property predictions of oxyfluoride compounds from first principles

Magnetism of Alkalitetrafluoromanganates (III) AMnF4 (A = K, Rb, Cs): Neutron Diffraction, Mössbauer and Magnetization Investigations

Correlations between structure and optical properties in Jahn–Teller Mn3+ fluorides: A study of TlMnF4 and NaMnF4 under pressure

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Magnetism of Alkalitetrafluoromanganates (III) AMnF₄ (A = K, Rb, Cs): Neutron Diffraction, Mössbauer and Magnetization Investigations