Chromium-based rings within the DFT and Falicov–Kimball model approach

Brzostowski, B.; Lemański, R.; Ślusarski, Tomasz; Tomecka, Daria M.; Kamieniarz, G.

doi:10.1007/s11051-013-1528-2

Cited by 22 publications

(37 citation statements)

References 45 publications

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“…We have shown that exchange couplings are in quantitative agreement with other DFT theoretical investigations for the Cr8 family and Cr9 molecule [6,17]. Additionally, we have shown that the approach based on the Falicov Kimball model is capable of providing accurate energy levels for dierent spin congurations of molecular nanomagnet Cr8Cd for the parameters which coincide with those describing Cr8.…”

Section: Discussionsupporting

confidence: 83%

“…The label 1 corresponds to the AFM conguration, whereas that equal 72 to the FM conguration. Let us notice that the chosen values for on-site Coulomb interaction parameters and for the hopping amplitudes coincide with those for Cr8 molecule [6] and are comparable to the values provided in the literature for the Hubbard model [17].…”

Section: Resultssupporting

confidence: 78%

“…Earlier results for the Cr8 family [6] and Cr9 molecule [7] show that the FalicovKimball model (FKM) approach can lead to energy spectrum very similar to * corresponding author; e-mail: b.brzostowski@if.uz.zgora.pl the one obtained from DFT calculations for all the nonequivalent spin confgurations. Here we would like to show that FKM can also be used for determination of the energy spectrum of the heteronuclear Cr8Cd ring molecule.…”

Section: Introductionmentioning

confidence: 86%

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Mapping of the DFT Spin Configuration Energies of Cr8Cd Molecular Ring onto the Energy Structure of Falicov-Kimball Model

et al. 2015

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A comprehensive study of electronic and magnetic properties of a recently synthesized nonametalic chromiumbased heteronuclear molecule Cr8CdF9(O2C − C(CH3)3)18 is presented, using DFT and FalicovKimball (FK) model approach. The magnetic moments are calculated and the spin charge density map is discussed. The exchange coupling parameters between transition metals ions are extracted, taking into account all the nonequivalent spin congurations. It is demonstrated that the energies of the spin congurations can be reproduced by the FK model with a set of parameters consistent with that for the parent Cr8 molecule. For molecular ring considered, the ground state corresponds to the antiferromagnetic conguration and the ferromagnetic conguration yields the highest energy.

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Section: Discussionsupporting

confidence: 83%

Section: Resultssupporting

confidence: 78%

Section: Introductionmentioning

confidence: 86%

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Mapping of the DFT Spin Configuration Energies of Cr8Cd Molecular Ring onto the Energy Structure of Falicov-Kimball Model

et al. 2015

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“…However, in the spirit of the unprojected broken symmetry (UBS) approach by Ruiz [7], which has been recently adopted [5,28], our estimates of coupling constant lead to the values 4.7 meV and 2.3 meV for the PBE and B3LYP functionals, respectively. In the context of the UBS approach we have reached a signicant improvement of the DFT estimate of J, which is surprisingly close to the experimental value J = 1.5 meV [2, 26, 27].…”

Section: Tablementioning

confidence: 82%

“…We will particularly address the persisting problem of coupling constant signicantly overestimated in previous calculations for Cr 8 ring [3,4,914] as well as for other chromium based molecules [5,9,15,16].…”

Section: Dft Approachmentioning

confidence: 97%

DFT Estimation of Exchange Coupling Constant of Cr₈Molecular Ring using the Hybrid Functional B3LYP

2015

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A study of electronic and magnetic properties of an octametallic chromium-based homonuclear molecule Cr8F8(CO2 − C(CH3)3)16 is presented, using density functional theory (DFT) approach and linearized augmented plane wave (LAPW) method with Perdew, Burke and Ernzerhof (PBE) and Becke 3-term correlation (B3LYP) functionals. The exchange coupling parameters between transition metals ions are extracted, taking into account two dierent (ferro-and antiferromagnetic) spin congurations. The value J = 3.1 meV found for the hybrid B3LYP functional improves signicantly the one obtained for the PBE functional and gives an evidence for the superiority of the former in simulation of molecular nanomgnets. Moreover, the hybrid functional yields excellent spin density localisation, an enhancement of the HOMO-LUMO gaps and the value 2.81µB of magnetic moment at the chromium centre in good agreement with experiment.

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New Dimension in Magnetism and Superconductivity: 3D and Curvilinear Nanoarchitectures

et al. 2021

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condensed matter physics, including cell membranes, [1] nematic crystals, [2,3] superfluids, [4] semiconductors, [5][6][7][8] ferromagnets, [9] and superconductors. [10,11] Currently, much attention is paid to strongly correlated electronic systems, for example, ferromagnets and superconductors, as they provide a unique tool to manipulate the topology of coexisting vector and scalar fields, associated with geometries of conventional systems.Until recently, in the case of magnetism, the influence of the geometry on the spin vector fields was addressed primarily by the design of the sample boundaries. This approach naturally brings the shape anisotropy to the system and leads to the formation of specific spin textures, for example, magnetic vortices [12] and antivortices [13] as well as provides control over the dynamics of the topologically nontrivial magnetic solitons. [14][15][16][17][18] This discussion also tackles the state of the art in modern experimental antiferromagnetism, where the design of the sample topography and boundaries allows to control the domain wall states. [19][20][21][22] With the development of novel fabrication techniques allowing to realize complex 3D architectures, not only the boundary effects but also the extrinsic geometrical properties (e.g., local curvatures) can be addressed rigorously for the case of ferromagnets [23][24][25][26][27] as well as superconductors. [28][29][30] The explored effects are directly related to the interplay between the Traditionally, the primary field, where curvature has been at the heart of research, is the theory of general relativity. In recent studies, however, the impact of curvilinear geometry enters various disciplines, ranging from solid-state physics over soft-matter physics, chemistry, and biology to mathematics, giving rise to a plethora of emerging domains such as curvilinear nematics, curvilinear studies of cell biology, curvilinear semiconductors, superfluidity, optics, 2D van der Waals materials, plasmonics, magnetism, and superconductivity. Here, the state of the art is summarized and prospects for future research in curvilinear solid-state systems exhibiting such fundamental cooperative phenomena as ferromagnetism, antiferromagnetism, and superconductivity are outlined. Highlighting the recent developments and current challenges in theory, fabrication, and characterization of curvilinear micro-and nanostructures, special attention is paid to perspective research directions entailing new physics and to their strong application potential. Overall, the perspective is aimed at crossing the boundaries between the magnetism and superconductivity communities and drawing attention to the conceptual aspects of how extension of structures into the third dimension and curvilinear geometry can modify existing and aid launching novel functionalities. In addition, the perspective should stimulate the development and dissemination of research and development oriented techniques to facilitate rapid transitions from laboratory demonstrations to industry-...

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Chromium-based rings within the DFT and Falicov–Kimball model approach

Cited by 22 publications

References 45 publications

Mapping of the DFT Spin Configuration Energies of Cr8Cd Molecular Ring onto the Energy Structure of Falicov-Kimball Model

Mapping of the DFT Spin Configuration Energies of Cr8Cd Molecular Ring onto the Energy Structure of Falicov-Kimball Model

DFT Estimation of Exchange Coupling Constant of Cr₈Molecular Ring using the Hybrid Functional B3LYP

New Dimension in Magnetism and Superconductivity: 3D and Curvilinear Nanoarchitectures

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Chromium-based rings within the DFT and Falicov–Kimball model approach

Cited by 22 publications

References 45 publications

Mapping of the DFT Spin Configuration Energies of Cr8Cd Molecular Ring onto the Energy Structure of Falicov-Kimball Model

Mapping of the DFT Spin Configuration Energies of Cr8Cd Molecular Ring onto the Energy Structure of Falicov-Kimball Model

DFT Estimation of Exchange Coupling Constant of Cr8Molecular Ring using the Hybrid Functional B3LYP

New Dimension in Magnetism and Superconductivity: 3D and Curvilinear Nanoarchitectures

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DFT Estimation of Exchange Coupling Constant of Cr₈Molecular Ring using the Hybrid Functional B3LYP