TwoC3-Symmetric Dy3IIIComplexes with Triple Di-μ-methoxo-μ-phenoxo Bridges, Magnetic Ground State, and Single-Molecule Magnetic Behavior

Single-crystal angular-resolved magnetometry and wavefunction-based calculations have been used to reconsider the magnetic properties of a recently reported DyIII-based single-molecule magnet, namely [Dy(hfac)3(L1)] with hfac− = 1,1,1,5,5,5-hexafluoroacetylacetonate and L1 = 2-(4,5-bis(propylthio)-1,3-dithiol-2-ylidene)-6-(pyridin-2-yl)-5H-[1,3]dithiolo[4',5':4,5]benzo[1,2-d]imidazole. The magnetic susceptibility and magnetization at low temperature are found to be strongly influenced by supramolecular interactions. Moreover, taking into account the hydrogen-bond networks in the calculations allows to explain the orientation of the magnetic axes. This strongly suggests that hydrogen bonds play an important role in the modulation of the electrostatic environment around the DyIII center that governs the nature of its magnetic ground-state and the orientation of its anisotropy axes. We thus show here that SMM properties that rely on supramolecular organization may not be transferable into single-molecule devices.

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Magnetic frustration in a hexaazatrinaphthylene-bridged trimetallic dysprosium single-molecule magnet

Dalton Transactions ◽

10.1039/c6dt01763k ◽

2016 ◽

Vol 45 (42) ◽

pp. 16556-16560 ◽

Cited By ~ 16

Author(s):

Richard Grindell ◽

Veacheslav Vieru ◽

Thomas Pugh ◽

Liviu F. Chibotaru ◽

Richard A. Layfield

Keyword(s):

Single Molecule ◽

Ground State ◽

Relaxation Processes ◽

Magnetic Frustration ◽

Magnetic Ground State ◽

Single Molecule Magnet ◽

Dysprosium Complex

The hexaazatrinaphthylene-bridged tri-dysprosium complex [{(thd)3Dy}3HAN] is an SMM that shows two relaxation processes and a frustrated magnetic ground state.

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Magnetic Behavior in TiS3 Nanoribbon

Materials ◽

10.3390/ma12213501 ◽

2019 ◽

Vol 12 (21) ◽

pp. 3501

Author(s):

Shengqiang Lai ◽

Yongping Du

Keyword(s):

Phase Transition ◽

Ground State ◽

First Principles ◽

Tensile Strain ◽

Magnetic Behavior ◽

Strain Response ◽

First Principles Calculations ◽

Magnetic Ground State ◽

Promising Candidate ◽

Half Metal

The electronic structure, magnetic properties and strain response of N-a-TiS3 nanoribbons are investigated by first-principles calculations. We find that the magnetic ground state is strongly dependent on width of a-TiS3. When N equals an odd number the ground state is a ferromagnetic (FM) metal, meanwhile, when N equals an even number the ground state is an anti-ferromagnetic (AFM) metal. More interestingly, a tensile strain as large as 6% can tune the 9-a-TiS3 nanoribbon from a FM metal to a half metal. A 4% tensile strain also causes a phase transition from AFM to FM ground state for 10-a-TiS3 nanoribbon. Our findings show that N-a-TiS3 is a promising candidate for spintronic and electronic applications.

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Magnetic ground state and exchange interactions in the Ising chain ferromagnet CoNb2O6

Physical Review B ◽

10.1103/physrevb.103.064415 ◽

2021 ◽

Vol 103 (6) ◽

Author(s):

Subhash Thota ◽

Sayandeep Ghosh ◽

Maruthi R ◽

Deep C. Joshi ◽

Rohit Medwal ◽

...

Keyword(s):

Ground State ◽

Exchange Interactions ◽

Ising Chain ◽

Magnetic Ground State

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Magnetic Ground State and Electronic Structure Calculations of PbMnO3 Using DFT

Advanced Materials Research ◽

10.4028/www.scientific.net/amr.895.420 ◽

2014 ◽

Vol 895 ◽

pp. 420-423 ◽

Cited By ~ 4

Author(s):

Sathya Sheela Subramanian ◽

Baskaran Natesan

Keyword(s):

Electronic Structure ◽

Band Structure ◽

Fermi Level ◽

Ground State ◽

Density Functional ◽

Electronic Structure Calculations ◽

Magnetic Ground State ◽

Electronic Band ◽

Structure Calculations ◽

Centrosymmetric Structure

Structural optimization, magnetic ground state and electronic structure calculations of tetragonal PbMnO3have been carried out using local density approximation (LDA) implementations of density functional theory (DFT). Structural optimizations were done on tetragonal P4mm (non-centrosymmetric) and P4/mmm (centrosymmetric) structures using experimental lattice parameters and our results indicate that P4mm is more stable than P4/mmm. In order to determine the stable magnetic ground state of PbMnO3, total energies for different magnetic configurations such as nonmagnetic (NM), ferromagnetic (FM) and antiferromagnetic (AFM) were computed for both P4mm and P4/mmm structures. The total energy results reveal that the FM non-centrosymmetric structure is found to be the most stable magnetic ground state. The electronic band structure, density of states (DOS) and the electron localization function (ELF) were calculated for the stable FM structure. ELF revealed the distorted non-centrosymmetric structure. The band structure and DOS for the majority spins of FM PbMnO3showed no band gap at the Fermi level. However, a gap opens up at the Fermi level in minority spin channel suggesting that it could be a half-metal and a potential spintronic candidate.

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