A self-consistent multi-regge cluster model

ABSTRACTThe electronic structure of metal impurities in III-V semiconductors are interesting because of their ability to create deep centers. We use a spin unrestricted self-consistent local density theory in a cluster model to calculate the charge distributions, one electron energy spectra and the density of states for pure InP and Pd doped InP, substituted at the In site. The pure semiconductor gap is calculated to be 1.44 eV in excellent agreement with the experimental value of 1.41 eV. A small magnetic moment of 0.561μB appears on the Pd site. The impurity introduces a levels of t2 character at 0.01 and 0.04 eV above the valence band edge.

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CO adsorption on MgO() surface with oxygen vacancy and its low-coordinated surface sites: embedded cluster model density functional study employing charge self-consistent technique

Surface Science ◽

10.1016/s0039-6028(02)02566-9 ◽

2003 ◽

Vol 525 (1-3) ◽

pp. 13-23 ◽

Cited By ~ 41

Author(s):

Yijun Xu ◽

Junqian Li ◽

Yongfan Zhang ◽

Wenkai Chen

Keyword(s):

Oxygen Vacancy ◽

Cluster Model ◽

Density Functional ◽

Co Adsorption ◽

Functional Study ◽

Density Functional Study ◽

Surface Sites ◽

Self Consistent ◽

Mgo Surface

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The Mechanism of Slow Component Suppression in Lanthanum Doped Barium Fluoride Crystal

MRS Proceedings ◽

10.1557/proc-348-393 ◽

1994 ◽

Vol 348 ◽

Cited By ~ 1

Author(s):

Gu Mu ◽

Chen Lingyan ◽

Li Qing ◽

Wang Liming ◽

Xiang Kaihua

Keyword(s):

Electronic Structures ◽

Cluster Model ◽

Local Density ◽

Slow Component ◽

Barium Fluoride ◽

Molecular Cluster ◽

Entire System ◽

Scintillation Light ◽

Hartree Fock ◽

Self Consistent

ABSTRACTThe electronic structures of pure BaF2 crystal and lanthanum doped BaF2 crystal have been calculated in a self-consistent molecular-cluster model. The cluster is embedded in the crystal lattice and the entire system treatediteratively in the Hartree-Fock-Slater local-density theory. As lanthanum doped BaF2 is concerned, the obtained results revealed that the F1–i which is introduced by the lanthanum may contribute to the suppression ofthe slow component in the scintillation light of BaF2 crystal.

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Magnetisation of Hg1-xMnxTe alloys: a self consistent two-spin cluster model

Journal of Physics C Solid State Physics ◽

10.1088/0022-3719/13/30/528 ◽

1980 ◽

Vol 13 (30) ◽

pp. 5671-5671

Author(s):

G Bastard ◽

C Lewiner

Keyword(s):

Cluster Model ◽

Spin Cluster ◽

Self Consistent

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Surface-Charge Dependent Orientation of Water at the Interface of a Gold Electrode: A Cluster Study

Zeitschrift für Physikalische Chemie ◽

10.1515/zpch-2018-1136 ◽

2018 ◽

Vol 232 (9-11) ◽

pp. 1583-1592 ◽

Cited By ~ 1

Author(s):

Gianluca Fazio ◽

Gotthard Seifert ◽

Mathias Rapacioli ◽

Nathalie Tarrat ◽

Jan-Ole Joswig

Keyword(s):

Cluster Model ◽

Gold Electrode ◽

Density Functional ◽

Gold Cluster ◽

Tight Binding ◽

Periodic Boundary Conditions ◽

Solvation Shell ◽

Screening Behavior ◽

Self Consistent ◽

Dynamics Simulations

Abstract A gold/water interface has been investigated with the DFT-based self-consistent-charge density-functional tight-binding (SCC-DFTB) method using a cluster model. Born–Oppenheimer molecular-dynamics simulations for mono-, bi-, and trilayers of water on the surface of a Au55 cluster have been computed. We have demonstrated the applicability of this method to the study of the structural and dynamical properties of the gold/water-multilayer interface. The results of the simulations clearly show the charge-dependent orientation and the corresponding polarization of the water sphere around the gold cluster. However, it was also shown that this polarization is restricted almost only to the first solvation shell. This illustrates the rather short-range screening behavior of water. The present study builds the basis for further investigations of metal/electrolyte interfaces on a reliable atomistic level, avoiding the problems of spurious artifacts in models using periodic boundary conditions.

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