In: Monatshefte für Chemie / Chemical Monthly, 2005, vol. 136, no. 6, p. 925-963
|
In: Pure and Applied Chemistry, 2009, vol. 81, no. 8, p. 1397-1411
|
In: Journal of Magnetism and Magnetic Materials, 2015, vol. 396, p. 345–349
Accurate ab initio full-potential augmented plane wave (FP-LAPW) electronic calculations within generalized gradient approximation have been performed for Mn doped ZnSnAs₂ chalcopyrites, focusing on their electronic and magnetic properties as a function of the geometry related to low Mn-impurity concentration and the spin magnetic alignment (i.e., ferromagnetic vs antiferromagnetic). As...
|
In: Computational Materials Science, 2013, vol. 77, p. 316–321
The structural and electronic properties of the double perovskite Ba₂MWO₆ with M = Mg, Ni, Zn have been studied using the full-potential linearized augmented plane wave (FP-LAPW) method by employing both the local density approximation (LDA) and the generalized gradient approximation (GGA), which are based on exchange–correlation energy optimization to calculate the total energy. Also we...
|
In: Physical Chemistry Chemical Physics, 2013, vol. 15, no. 8, p. 2829-2835
This paper investigates the Jahn–Teller effect in the icosahedral cation B₈₀⁺ and compares the descent in symmetry with that in C₆₀⁺. For both cations the icosahedral ground state is a ²Hu state, which exhibits a H ⊗ (g ⊕ 2h) Jahn–Teller instability. A detailed construction of the potential energy surface of B₈₀⁺ using different DFT methods including...
|
In: Physical Chemistry Chemical Physics, 2013, vol. 15, no. 4, p. 1252-1259
A general model for the analysis of the Adiabatic Potential Energy Surfaces (APES) of the molecules that are subject to the multimode Jahn–Teller effect is presented. The method utilizes the information obtained by DFT calculations on a distorted stationary point on the APES. The essence of the model is to express the distortion along a model minimal energy path called Intrinsic Distortion Path...
|
In: Progress in Theoretical Chemistry and Physics, 2012, vol. 23, p. 25-38
The multideterminental-DFT approach performed to analyze Jahn-Teller (JT) active molecules is described. Extension of this method for the analysis of the adiabatic potential energy surfaces and the multimode JT effect is presented. Conceptually a simple model, based on the analogy between the JT distortion and reaction coordinates gives further information about microscopic origin of the JT...
|
In: International Journal of Quantum Chemistry, 2012, p. -
The fullerene anion, C₆₀⁻, within the Ih point group, is a spherical molecule subject to the T ⊗ h Jahn–Teller (JT) distortion. The descent in symmetry goes to the three epikernel subgroups, namely D5d, D3d, and D2h. The last one completely removes the electronic...
|
In: Comptes Rendus Chimie, 2011, vol. 15, no. 2-3, p. 250-254
Zerfo field splitting plays an important role in determining the electron spin relaxation of Gd(III) in solution. We understand the ZFS as an effect depending on the f electron structure and treat it in the framework of ligand field-density functional theory (LF-DFT). We apply this theory to calculate the ZFS of [Gd(DOTA)(H₂O)]⁻ from first principles, having an insight concerning the...
|
In: The Journal of Physical Chemistry A, 2012, vol. 115, no. 39, p. 10801–10813
The family of the Jahn–Teller (JT) active hydrocarbon rings, CnHn (n = 5–7), was analyzed by the means of multideterminantal density functional theory (DFT) approach. The multimode problem was addressed using the intrinsic distortion path (IDP) method, in which the JT distortion is expressed as a linear combination of all totally symmetric normal...
|