Implementation of the Cyclic Cluster Model in Hartree-Fock LCAO Calculations of Crystalline Systems

Bredow, Thomas; Ėvarestov, R. A.; Jug, Karl

doi:10.1002/1521-3951(200011)222:2<495::aid-pssb495>3.0.co;2-5

Cited by 43 publications

(27 citation statements)

References 54 publications

Supporting

Mentioning

Contrasting

Unclassified

Order By: Relevance

“…In this sense both approaches are equivalent as shown earlier. 48 Although the CCM uses only the direct space and corresponds therefore to the kϭ0 approximation; not only the ⌫-point is included. In fact, also other points of the Brillouin zone ͑BZ͒ are considered.…”

Section: Comparison Between Ccmm and Periodic Methodsmentioning

confidence: 99%

See 1 more Smart Citation

Effects of long-range interactions in cyclic cluster calculations of metal oxides

Janetzko

Bredow

Jug

2002

The Journal of Chemical Physics

View full text Add to dashboard Cite

Linear scaling explicitly correlated MP2-F12 and ONIOM methods for the long-range interactions of the nanoscale clusters in methanol aqueous solutions J. Chem. Phys. 138, 014106 (2013); 10.1063/1.4773011 Magnetic and half-metallic properties of M Po ( M = Ti , V, Cr, Mn, Fe) compounds J. Appl. Phys. 105, 063905 (2009); 10.1063/1.3095464 On the growth dynamics of neutral vanadium oxide and titanium oxide clusters J. Chem. Phys. 111, 9577 (1999); 10.1063/1.480290 Electron structure of diborides of 3d metals Low Temp.

show abstract

Section: Comparison Between Ccmm and Periodic Methodsmentioning

confidence: 99%

“…They are therefore included in the CCM calculation. 48 The difference between both approaches is the number of considered integrals which is finite in the CCM in contrast to periodic methods.…”

Section: Comparison Between Ccmm and Periodic Methodsmentioning

confidence: 99%

Effects of long-range interactions in cyclic cluster calculations of metal oxides

Janetzko

Bredow

Jug

2002

The Journal of Chemical Physics

View full text Add to dashboard Cite

show abstract

“…The reciprocal space integration was performed by the sampling the Brillouin zone of the unit cell with the 8 · 8 · 1 Pack-Monkhorst net [42], that provides the balanced summation in direct and reciprocal spaces [43]. To achieve high accuracy, large enough tolerances of 7, 8, 7, 7, 14, were chosen for the Coulomb overlap, Coulomb penetration, exchange overlap, the first exchange pseudo-overlap, and for the second exchange pseudo-overlap, respectively [32].…”

Section: Computational Detailsmentioning

confidence: 99%

Hybrid DFT calculations of the atomic and electronic structure for ABO3 perovskite (001) surfaces

et al. 2005

View full text Add to dashboard Cite

“…There are two general models widely used in the theory of point defects in crystalline solids which are based on the Bornvon Karman periodic boundary conditions (PBC): Supercell Model (SCM) and the Cyclic Cluster Model (CCM) [9,10]. The SCM and CCM have both similarities and differencies.…”

Section: Supercell Approachmentioning

confidence: 99%

<title>Large-scale first-principles calculations of Fe-doped SrTiO<formula><inf><roman>3</roman></inf></formula></title>

et al. 2003

View full text Add to dashboard Cite

The energy level positions in the optical gap and atomic geometry for the Fe4 impurity substituting for a host Ti atom in SrTiO3 are calculated using the Unrestricted Hartree-Fock (UHF) method and supercells containing up to 320 atoms. In agreement with experiment, the high spin (S=2) state is much lower in energy than the zero-spin state. The energy level positions strongly depend on the asymmetric displacements of six nearest 0 ions which is a combination of the Jahn-Teller and breathing modes. A considerable covalent bonding between the Fe ion and four nearest 0 ions takes place. We predict a strong dependence of optical absorption energies on the crystal compression or internal tension, e.g. in perovskite solid solutions.

show abstract

Implementation of the Cyclic Cluster Model in Hartree-Fock LCAO Calculations of Crystalline Systems

Cited by 43 publications

References 54 publications

Effects of long-range interactions in cyclic cluster calculations of metal oxides

Effects of long-range interactions in cyclic cluster calculations of metal oxides

Hybrid DFT calculations of the atomic and electronic structure for ABO3 perovskite (001) surfaces

<title>Large-scale first-principles calculations of Fe-doped SrTiO<formula><inf><roman>3</roman></inf></formula></title>

Contact Info

Product

Resources

About