Effect of Local Lattice Relaxation on the Electronic Structure of Substitutional Donors in Silicon

Me4P[Pd(dmit)2]2 is an organic magnet that show long range antiferromagnetic ordering as indicated by Muon Spin Rotation measurements. Three muon centers were observed in the material. To determine the muon stopping sites, we have employed the Molecular Orbital Cluster Method to study the electronic structure of muonated Me4P[Pd(dmit)2]2. We used a cluster containing 1 formula unit in our investigations and applied the Density Functional Theory method. Three µ+ centers in the vicinity of three chemically non-equivalent sulfur sites, namely thione, thiol and thiolate were examined. All three µ+ sites were found to be energetically stable. In the pure Me4P[Pd(dmit)2]2 cluster, the spin densities of the doublet state system is spread throughout the entire dimer. Spin density of only about 0.13 is localized around the thiolate moiety. For all three µ+ centers, the lattice relaxation effect is important to stabilize the sites energetically.

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Electronic structure and proton spin-lattice relaxation in PdH

Physical Review B ◽

10.1103/physrevb.17.3029 ◽

1978 ◽

Vol 17 (8) ◽

pp. 3029-3039 ◽

Cited By ~ 108

Author(s):

Michèle Gupta ◽

A. J. Freeman

Keyword(s):

Electronic Structure ◽

Lattice Relaxation ◽

Proton Spin ◽

Spin Lattice Relaxation ◽

Spin Lattice

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Electrical properties, defect chemistry and local lattice relaxation in Nb2O5 modified 0.94(Na0.5Bi0.5)TiO3–0.06BaTiO3 ferroelectrics

Scripta Materialia ◽

10.1016/j.scriptamat.2018.07.004 ◽

2018 ◽

Vol 156 ◽

pp. 32-36 ◽

Cited By ~ 1

Author(s):

Haiwu Zhang ◽

Hong Yan ◽

Xiaobing Li ◽

Haosu Luo

Keyword(s):

Electrical Properties ◽

Lattice Relaxation ◽

Defect Chemistry ◽

Local Lattice

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SUPERPOSITION MODEL ANALYSIS FOR THE ZERO-FIELD SPLITTING OFMn2+IN SOME CRYSTALS

Modern Physics Letters B ◽

10.1142/s0217984906012250 ◽

2006 ◽

Vol 20 (30) ◽

pp. 1917-1922 ◽

Cited By ~ 2

Author(s):

VIMAL KUMAR JAIN

Keyword(s):

Lattice Relaxation ◽

Zero Field ◽

Superposition Model ◽

Zero Field Splitting ◽

Intrinsic Parameter ◽

Order Zero ◽

Field Splitting ◽

Zero Field Splitting Parameter ◽

Local Lattice ◽

Splitting Parameter

The Newman superposition model has been applied to second-order zero-field splitting parameter [Formula: see text] taken from the literature for Mn2+in Hg(ClO4)2· 6 H2O , M ″ SiF6·6 H2O (M ″= Fe, Co, Zn ) and M ″ NbOF5·6 H2O (M ″= Co, Zn ). In the calculations, the local lattice relaxation has been taken into account. It is shown that nearly the same value of intrinsic parameter b2=-0.057(8) cm-1is obtained.

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Theoretical Investigations of the EPR Parameters of Ti3+ in Beryl Crystal

Zeitschrift für Naturforschung A ◽

10.1515/zna-2006-5-612 ◽

2006 ◽

Vol 61 (5-6) ◽

pp. 286-288 ◽

Cited By ~ 2

Author(s):

Wen-Chen Zheng ◽

Qing Zhou ◽

Xiao-Xuan Wu ◽

Yang Mei

Keyword(s):

Hyperfine Structure ◽

Reasonable Agreement ◽

Lattice Relaxation ◽

Superposition Model ◽

Theoretical Investigations ◽

Local Lattice ◽

Epr Parameters ◽

Structure Constants ◽

Experimental Values ◽

Crystal Field Parameters

The EPR parameters (g factors gII, g⊥ and hyperfine structure constants AII, A⊥) of Ti3+ ion at the sixfold coordinated Al3+ site with trigonal symmetry in beryl crystal are calculated by the thirdorder perturbation formulas of 3d1 ions in a trigonal octahedron. In the calculations, the crystal-field parameters are obtained by the superposition model, and the impurity-induced local lattice relaxation (which is similar to that found for Fe3+ in beryl) is considered. The calculated EPR parameters (and also the optical spectra) are in reasonable agreement with the experimental values

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