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Trang S-108
The examples of use of the Bader method for determining atomic domains in crystals are few in number ( 24–28 ] . ... and the atomic dimensions are more naturally characterized by the volume of the domain in p } that contains the atomic ...
The examples of use of the Bader method for determining atomic domains in crystals are few in number ( 24–28 ] . ... and the atomic dimensions are more naturally characterized by the volume of the domain in p } that contains the atomic ...
Trang S-121
9 ) , and it is precisely these faces that are missing from the domain of influence calculated by the Bader method [ 24 , 28 ) . 1.3.3 . Correctness of Using Kd = 0.5 in Construction of the Polyhedral Domain of Influence of an Atom As ...
9 ) , and it is precisely these faces that are missing from the domain of influence calculated by the Bader method [ 24 , 28 ) . 1.3.3 . Correctness of Using Kd = 0.5 in Construction of the Polyhedral Domain of Influence of an Atom As ...
Trang S-178
In this case , the use of the VD polyhedra to describe the domains of influence ( 1 ) The sizes of ... This fact is presumably responsible ( 2 ) The size of the domain of influence of the anion for the observed differences between the ...
In this case , the use of the VD polyhedra to describe the domains of influence ( 1 ) The sizes of ... This fact is presumably responsible ( 2 ) The size of the domain of influence of the anion for the observed differences between the ...
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Effect of Defects on Electronic Structure Chemical Bonding | S-3 |
Contents | S-16 |
Conclusions | S-30 |
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addition analysis angle anions atoms average band bond calculated cations characteristics characterized Chem chemical Chemistry close complexes composition compounds concentration conductivity considerable considered containing coordination corresponding crystal curves decrease defects density dependence described determined diffusion direct distance distribution domain effect electron elements energy example existence faces fluorides formation given groups impurity increase influence Inorganic interactions interatomic involved ionic Journal lattice layer ligand magnetic materials melting metal method molecules nature nitride Note observed occur overlap oxide oxygen packing parameters phase Phys Physics polyhedron positions possible processes properties radii range reaction region respectively rule Russian shift shows similar single solid solutions space space group spectra sphere stability structure studied surface Table temperature tion topological trans transition unit vacancies values VD polyhedra