An exploration of electronic structure and nuclear dynamics in tropolone. I. The X̃A11 ground state

2006 ◽  
Vol 124 (20) ◽  
pp. 204307 ◽  
Author(s):  
Lori A. Burns ◽  
Daniel Murdock ◽  
Patrick H. Vaccaro
Keyword(s):  
Electronic Structure ◽  
Ground State ◽  
Nuclear Dynamics

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

Quantum chemical studies in the design of organic metals. III. Odd-alternant hydrocarbons - The phenalenyl (ply) system

1975 ◽  
Vol 28 (11) ◽  
pp. 2343 ◽  
Author(s):  
RC Haddon
Keyword(s):  
Electronic Structure ◽  
Structural Change ◽  
Ground State ◽  
Quantum Chemical ◽  
Low Energy ◽  
Organic Metals ◽  
Chemical Studies ◽  
Quantum Chemical Studies ◽  
Alternant Hydrocarbons ◽  
Equilibrium Geometries

The MINDO/3 SCF MO method has been used to investigate the equilibrium geometries, electronic structure and ground state properties of ply and its univalent ions. The results indicate that ply has a low energy of disproportionation and that electron addition or removal leads to little structural change. From an analysis of the results it is concluded that odd-alternant hydrocarbons, and systems based on the ply nucleus in particular, have many of the characteristics which are considered to be important in the design of organic metals and superconductors.

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