Calculation of the zero-field splitting tensor on the basis of hybrid density functional and Hartree-Fock theory

2007 ◽  
Vol 127 (16) ◽  
pp. 164112 ◽  
Author(s):  
Frank Neese
Keyword(s):  
Density Functional ◽  
Zero Field ◽  
Zero Field Splitting ◽  
Field Splitting ◽  
Hartree Fock ◽  
Hybrid Density Functional

Systematic theoretical investigation of the zero-field splitting in Gd(III) complexes: Wave function and density functional approaches

2015 ◽  
Vol 142 (3) ◽  
pp. 034304 ◽  
Author(s):  
Shehryar Khan ◽  
Aleksandra Kubica-Misztal ◽  
Danuta Kruk ◽  
Jozef Kowalewski ◽  
Michael Odelius
Keyword(s):  
Wave Function ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Zero Field ◽  
Zero Field Splitting ◽  
Field Splitting

scholarly journals First-Principles Investigations of Magnetic Anisotropy and Spin-Crossover Behavior of Fe(III)-TBP Complexes

2020 ◽  
Author(s):  
Rishu Khurana ◽  
Sameer Gupta ◽  
Md. Ehesan Ali
Keyword(s):  
Single Molecule ◽  
First Principles ◽  
Density Functional ◽  
Spin Crossover ◽  
Zero Field ◽  
Spin States ◽  
Zero Field Splitting ◽  
Field Splitting ◽  
B3lyp Functional ◽  
D Values

<div>With the ongoing efforts to obtain mononuclear 3d-transition metal complexes that manifest slow relaxation of magnetization and hence, can behave as single molecule magnets (SMMs), we have modelled 14 novel Fe(III) complexes out of which nine behave as potential SMMs. These complexes possess large zero-field splitting (ZFS)</div><div>parameter D in the range of -40 to -60 cm<sup>-1</sup>. The first-principles investigation of the ground-spin state applying density functional theory (DFT) and wave-function based</div><div>multi-configurations methods e.g. SA-CASSCF/NEVPT2 are found to be quite consistent except for few delicate cases with near degenerate spin-states. In such cases, the</div><div>hybrid B3LYP functional is found to be biased towards high-spin (HS) state. Altering the percentage of exact exchange admixed in B3LYP functional leads to intermediate spin</div><div>(IS) ground state consistent with the multireference calculations. The origin of large zero field splitting (ZFS) in the Fe(III)-based trigonal bipyramidal (TBP) complexes</div><div>is investigated and the D-values are further tuned by varying the axial ligands with group XV elements (N, P and As) and equatorial halide ligands from F, Cl, Br and I. Furthermore, a number of complexes are identified with very small Gibbs free energy values indicating the possible spin-crossover phenomenon between the bi-stable spin-states.</div>

Calculation of zero-field splitting parameters: Comparison of a two-component noncolinear spin-density-functional method and a one-component perturbational approach

2006 ◽  
Vol 125 (5) ◽  
pp. 054110 ◽  
Author(s):  
Roman Reviakine ◽  
Alexei V. Arbuznikov ◽  
Jean-Christophe Tremblay ◽  
Christian Remenyi ◽  
Olga L. Malkina ◽  
...  
Keyword(s):  
Spin Density ◽  
Density Functional ◽  
Density Functional Method ◽  
Functional Method ◽  
Zero Field ◽  
Zero Field Splitting ◽  
Field Splitting ◽  
Two Component

Density functional study of zero-field splitting

Polyhedron ◽  
2005 ◽  
Vol 24 (16-17) ◽  
pp. 2238-2241 ◽  
Author(s):  
Ryo Takeda ◽  
Shoji Mitsuo ◽  
Shusuke Yamanaka ◽  
Kizashi Yamaguchi
Keyword(s):  
Density Functional ◽  
Functional Study ◽  
Zero Field ◽  
Zero Field Splitting ◽  
Field Splitting ◽  
Density Functional Study

A density functional theory study of the zero-field splitting in high-spin nitrenes

2010 ◽  
Vol 133 (6) ◽  
pp. 064101 ◽  
Author(s):  
Eugenii Ya. Misochko ◽  
Denis V. Korchagin ◽  
Konstantin V. Bozhenko ◽  
Sergei V. Chapyshev ◽  
Sergei M. Aldoshin
Keyword(s):  
Density Functional Theory ◽  
High Spin ◽  
Density Functional ◽  
Zero Field ◽  
Density Functional Theory Study ◽  
Zero Field Splitting ◽  
Functional Theory ◽  
Field Splitting

scholarly journals First-Principles Investigations of Magnetic Anisotropy and Spin-Crossover Behavior of Fe(III)-TBP Complexes

2020 ◽  
Author(s):  
Rishu Khurana ◽  
Sameer Gupta ◽  
Md. Ehesan Ali
Keyword(s):  
Single Molecule ◽  
First Principles ◽  
Density Functional ◽  
Spin Crossover ◽  
Zero Field ◽  
Spin States ◽  
Zero Field Splitting ◽  
Field Splitting ◽  
B3lyp Functional ◽  
D Values

<div>With the ongoing efforts to obtain mononuclear 3d-transition metal complexes that manifest slow relaxation of magnetization and hence, can behave as single molecule magnets (SMMs), we have modelled 14 novel Fe(III) complexes out of which nine behave as potential SMMs. These complexes possess large zero-field splitting (ZFS)</div><div>parameter D in the range of -40 to -60 cm<sup>-1</sup>. The first-principles investigation of the ground-spin state applying density functional theory (DFT) and wave-function based</div><div>multi-configurations methods e.g. SA-CASSCF/NEVPT2 are found to be quite consistent except for few delicate cases with near degenerate spin-states. In such cases, the</div><div>hybrid B3LYP functional is found to be biased towards high-spin (HS) state. Altering the percentage of exact exchange admixed in B3LYP functional leads to intermediate spin</div><div>(IS) ground state consistent with the multireference calculations. The origin of large zero field splitting (ZFS) in the Fe(III)-based trigonal bipyramidal (TBP) complexes</div><div>is investigated and the D-values are further tuned by varying the axial ligands with group XV elements (N, P and As) and equatorial halide ligands from F, Cl, Br and I. Furthermore, a number of complexes are identified with very small Gibbs free energy values indicating the possible spin-crossover phenomenon between the bi-stable spin-states.</div>

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