NMR study of the molecular nanomagnet[Fe8(N3C6H15)6O2(OH)12]⋅[Br8⋅9H2O]in the high-spin magnetic ground state

2001 ◽  
Vol 64 (9) ◽  
Author(s):  
Y. Furukawa ◽  
K. Kumagai ◽  
A. Lascialfari ◽  
S. Aldrovandi ◽  
F. Borsa ◽  
...  
Keyword(s):  
High Spin ◽  
Ground State ◽  
Magnetic Ground State ◽  
Nmr Study

scholarly journals NMR study on the stability of the magnetic ground state inMnCr2O4

2010 ◽  
Vol 82 (9) ◽  
Author(s):  
Dong Young Yoon ◽  
Soonchil Lee ◽  
Yoon Seok Oh ◽  
Kee Hoon Kim
Keyword(s):  
Ground State ◽  
Magnetic Ground State ◽  
Nmr Study ◽  
The Stability

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

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

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 Anomalous Magnetic Ground State in anLaAlO3/SrTiO3Interface Probed by Transport through Nanowires

2014 ◽  
Vol 113 (21) ◽  
Author(s):  
A. Ron ◽  
E. Maniv ◽  
D. Graf ◽  
J.-H. Park ◽  
Y. Dagan
Keyword(s):  
Ground State ◽  
Magnetic Ground State

MO-Theoretical Studies on a Model Complex for Deoxymyoglobin

1998 ◽  
Vol 53 (9) ◽  
pp. 755-765
Author(s):  
Christian Kollma ◽  
Sighart F. Fischer ◽  
Michael C. Böhm
Keyword(s):  
High Spin ◽  
Ground State ◽  
High Spin State ◽  
Open Shell ◽  
Spin States ◽  
Hartree Fock ◽  
Intermediate Spin ◽  
Model Complex ◽  
Out Of Plane ◽  
Overlap Method

AbstractThe origin of the displacement of the Fe atom in deoxymyoglobin with respect to the porphyrin plane in the high-spin state is examined by a qualitative molecular orbital (MO) analysis on the extended Hückel level. We find that attachment of a fifth ligand (imidazole in our model complex) to Fe(II)porphyrin favors the out-of-plane shift due to a strengthening of the bonding interaction between Fe and the nitrogen of the imidazole ligand. This results in a high-spin (5 = 2) ground state with Fe shifted out-of-plane for the five-coordinate complex instead of an intermediate spin ground state (5 = 1) with Fe lying in the plane for four-coordinate Fe(II)porphyrin. The relative energies of the different spin states as a function of the distance between Fe and the porphyrin plane are evaluated using an ROHF (restricted open shell Hartree-Fock) version of an INDO (intermediate neglect of differential overlap) method. We observe a level crossing between high-spin and intermediate spin states whereas the low-spin (5 = 0) state remains always higher in energy.

Crystallographic structure and magnetic ground state of CeSix

1992 ◽  
Vol 104-107 ◽  
pp. 657-658 ◽  
Author(s):  
H.M. Murphy ◽  
K.U. Neumann ◽  
D. Visser ◽  
K.R.A. Ziebeck
Keyword(s):  
Ground State ◽  
Crystallographic Structure ◽  
Magnetic Ground State

scholarly journals A high-spin ground-state donor-acceptor conjugated polymer

2019 ◽  
Vol 5 (5) ◽  
pp. eaav2336 ◽  
Author(s):  
A. E. London ◽  
H. Chen ◽  
M. A. Sabuj ◽  
J. Tropp ◽  
M. Saghayezhian ◽  
...  
Keyword(s):  
Organic Semiconductors ◽  
High Spin ◽  
Ground State ◽  
Conjugated Polymer ◽  
Organic Materials ◽  
Energy Gap ◽  
Light Element ◽  
Paramagnetic Resonance ◽  
Practical Applications ◽  
Polymer Semiconductor

Interest in high-spin organic materials is driven by opportunities to enable far-reaching fundamental science and develop technologies that integrate light element spin, magnetic, and quantum functionalities. Although extensively studied, the intrinsic instability of these materials complicates synthesis and precludes an understanding of how fundamental properties associated with the nature of the chemical bond and electron pairing in organic materials systems manifest in practical applications. Here, we demonstrate a conjugated polymer semiconductor, based on alternating cyclopentadithiophene and thiadiazoloquinoxaline units, that is a ground-state triplet in its neutral form. Electron paramagnetic resonance and magnetic susceptibility measurements are consistent with a high-to-low spin energy gap of 9.30 × 10−3 kcal mol−1. The strongly correlated electronic structure, very narrow bandgap, intramolecular ferromagnetic coupling, high electrical conductivity, solution processability, and robust stability open access to a broad variety of technologically relevant applications once thought of as beyond the current scope of organic semiconductors.

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