Soroka A. Quantum-mechanical calculations of electronic structure and physical properties of calcium and cadmium apatites

Українська версія

Thesis for the degree of Candidate of Sciences (CSc)

State registration number

0412U001508

Thesis Registration Form

0412U001508.pdf

Applicant for

Specialization

  • 01.04.07 - Фізика твердого тіла

21-02-2012

Specialized Academic Board

Д 26.168.02

G. V. Kurdyumov IMPh of the N.A.S.U.

Essay

The thesis is devoted to electronic and atomic structures and physical properties of calcium and cadmium apatites. It presents results of the changes in valence charge states of atoms and the nature of chemical bonds by substitution in HAP calcium atoms for cadmium ones, phosphate groups for vanadate or arsenate ones and hydroxyl groups for fluoride, chlorine or bromine ions. Elastic tensors, dielectric constants, interatomic force constants, dispersion relations for acoustic and optical phonons, the phonon density of states, the Born effective charges tensors were calculated using linear response within the framework of DFT.

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Files

AVTOREFERAT--ОБЛОЖКА.doc

AVTOREFERAT--ОСНОВНА_ЧАСТИНА.doc

DISSER--Доповнення.doc

DISSER--Доповнення.doc

DISSER--ОСНОВНА_ЧАСТИНА.doc

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