Paramagnetic anisotropy and electronic structure of S = 3/2 halobis(diethyldithiocarbamato)iron(III). I. Spin-Hamiltonian formalism and ground-state zero-field splittings of ferric ion

1975 ◽  
Vol 14 (5) ◽  
pp. 970-973 ◽  
Author(s):  
P. Ganguli ◽  
V. R. Marathe ◽  
S. Mitra
Keyword(s):  
Electronic Structure ◽  
Ground State ◽  
Hamiltonian Formalism ◽  
Zero Field ◽  
Ferric Ion ◽  
Spin Hamiltonian ◽  
Paramagnetic Anisotropy

scholarly journals N-Heterocyclic carbene adducts to [Cp′FeI]2: synthesis and molecular and electronic structure

2016 ◽  
Vol 3 (2) ◽  
pp. 250-262 ◽  
Author(s):  
Matthias Reiners ◽  
Dirk Baabe ◽  
Kristoffer Harms ◽  
Miyuki Maekawa ◽  
Constantin G. Daniliuc ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Mössbauer Spectroscopy ◽  
Ground State ◽  
Mossbauer Spectroscopy ◽  
Zero Field ◽  
Spin Lattice ◽  
Mößbauer Spectroscopy ◽  
Molecular And Electronic Structure ◽  
Large Spin

Adducts [Cp′FeI(NHC)] exhibit a highly anisotropic magnetic Ms = ±2 ground state resulting in unusual large spin–lattice (Orbach) relaxation barriers observed by zero-field 57Fe Mössbauer spectroscopy.

scholarly journals Notizen: Low-temperature Heat Capacity and Paramagnetic Susceptibility Measurements on some Tetragonal Nickel(II) Compounds

1972 ◽  
Vol 27 (10) ◽  
pp. 1532-1534 ◽  
Author(s):  
F. W. Klaaijsen ◽  
J . Reedijk
Keyword(s):  
Heat Capacity ◽  
Ground State ◽  
Paramagnetic Susceptibility ◽  
Zero Field ◽  
Spin Hamiltonian ◽  
Triplet Ground State ◽  
Temperature Heat ◽  
Spin Triplet ◽  
Low Temperature Heat Capacity ◽  
Heat Capacity Measurements

Abstract Zero-field splittings have been determined for the spin triplet ground state of Ni(II) in Ni (pyrazole) 4Cl2 and Ni(pyrazole) 4Br2, by means of heat capacity measurements in the 1-80 K region and by paramagnetic susceptibility measurements in the 2-80 K region. The results of both measurements can be fitted with theory using the spin Hamiltonian H=gßHS+D[Sz2-S(S+1)/3]+E(Sx2-Sy2) with the parameter D equal to 7.2 cm-1 for the chloride and 5.4 cm-1 for the bromide. The value of E appeared to be close to zero for both compounds, indicating nearly axial symmetry. The anisotropic g-values (calculated from the susceptibility) are g⊥ = 2.21 ± 0.03 and g||= 2.14 for the chloride and g⊥ =2.20, g|| =2.12 for the bromide.

scholarly journals Ground state and stability of the fractional plateau phase in metallic Shastry–Sutherland system TmB4

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Matúš Orendáč ◽  
Slavomír Gabáni ◽  
Pavol Farkašovský ◽  
Emil Gažo ◽  
Jozef Kačmarčík ◽  
...  
Keyword(s):  
Magnetic Field ◽  
Phase Diagram ◽  
Ground State ◽  
Constant Magnetic Field ◽  
Paramagnetic Phase ◽  
The Other ◽  
Zero Field ◽  
Plateau Phase ◽  
Low Field ◽  
Zero Field Cooling

AbstractWe present a study of the ground state and stability of the fractional plateau phase (FPP) with M/Msat = 1/8 in the metallic Shastry–Sutherland system TmB4. Magnetization (M) measurements show that the FPP states are thermodynamically stable when the sample is cooled in constant magnetic field from the paramagnetic phase to the ordered one at 2 K. On the other hand, after zero-field cooling and subsequent magnetization these states appear to be of dynamic origin. In this case the FPP states are closely associated with the half plateau phase (HPP, M/Msat = ½), mediate the HPP to the low-field antiferromagnetic (AF) phase and depend on the thermodynamic history. Thus, in the same place of the phase diagram both, the stable and the metastable (dynamic) fractional plateau (FP) states, can be observed, depending on the way they are reached. In case of metastable FP states thermodynamic paths are identified that lead to very flat fractional plateaus in the FPP. Moreover, with a further decrease of magnetic field also the low-field AF phase becomes influenced and exhibits a plateau of the order of 1/1000 Msat.

EPR Spectroscopy Elucidates the Electronic Structure of [FeV(O)(TAML)] Complexes

2021 ◽  
Author(s):  
Yujeong Kim ◽  
Jin Kim ◽  
Linh. K. Nguyen ◽  
Yong-Min Lee ◽  
Wonwoo Nam ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Epr Spectroscopy ◽  
Macrocyclic Ligands ◽  
Spin Hamiltonian ◽  
Pulse Epr ◽  
Hamiltonian Parameters

Multifrequency, multitechnique pulse EPR spectroscopy was employed to unravel the spin Hamiltonian parameters of 17O in the [FeV=O] moiety with two different tetraamido macrocyclic ligands (TAMLs), [FeV(O)(TAML-1)]– (1, H4(TAML-1) =...

scholarly journals Electronic Structure Study of Divanadium Complexes with Rigid Covalent Coordination: Potential Molecular Qubits with Slow Spin Relaxation

2021 ◽  
Author(s):  
Stephen Sproules
Keyword(s):  
Electronic Structure ◽  
Spin Relaxation ◽  
Ground State ◽  
Electronic Structures ◽  
Structure Study ◽  
Ligand Shell

The electronic structures of homovalent [V2(μ-S2)2(R2dtc)4] (R = Et, iBu) and mixed-valent [V2(μ-S2)2(R2dtc)4]+ are reported here. The soft-donor, eight-coordinate ligand shell combined with the fully delocalised ground state provides a...

Magnetic Ground State and Electronic Structure Calculations of PbMnO3 Using DFT

2014 ◽  
Vol 895 ◽  
pp. 420-423 ◽  
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.

scholarly journals Ground-State Electronic Structure of Vanadium(III) Trisoxalate in Hydrated Compounds

2009 ◽  
Vol 48 (16) ◽  
pp. 7750-7764 ◽  
Author(s):  
Kevin R. Kittilstved ◽  
Lilit Aboshyan Sorgho ◽  
Nahid Amstutz ◽  
Philip L.W. Tregenna-Piggott ◽  
Andreas Hauser
Keyword(s):  
Electronic Structure ◽  
Ground State
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