scholarly journals HOW DOES ONE EXTRACT MANY-BODY INTERATOMIC POTENTIALS FROM AB-INITIO BAND STRUCTURE CALCULATIONS

1999 ◽  
Vol 2 (3) ◽  
pp. 383
Author(s):  
Gurskii ◽  
Krawczyk
Keyword(s):  
Band Structure ◽  
Ab Initio ◽  
Interatomic Potentials ◽  
Many Body ◽  
Band Structure Calculations ◽  
Structure Calculations

LCAO Ab Initio Band Structure Calculations for Polymers

1990 ◽  
pp. 745-783 ◽  
Author(s):  
J. M. André ◽  
J. L. Brédas ◽  
J. Delhalle ◽  
D. J. Vanderveken ◽  
D. P. Vercauteren ◽  
...  
Keyword(s):  
Band Structure ◽  
Ab Initio ◽  
Band Structure Calculations ◽  
Structure Calculations

Ab initio electronic band structure calculations of half-metallic c alcium pnictides

2007 ◽  
Vol 244 (12) ◽  
pp. 4643-4650 ◽  
Author(s):  
G. Jaiganesh ◽  
R. D. Eithiraj ◽  
G. Kalpana ◽  
M. Rajagopalan
Keyword(s):  
Band Structure ◽  
Ab Initio ◽  
Electronic Band Structure ◽  
Electronic Band ◽  
Half Metallic ◽  
Band Structure Calculations ◽  
Structure Calculations

STRUCTURAL AND ELECTRONIC PROPERTIES OF α-TiNX (X:F, Cl, Br, I): AN AB INITIO STUDY

2011 ◽  
Vol 10 (01) ◽  
pp. 65-74 ◽  
Author(s):  
BAHADIR ALTINTAS
Keyword(s):  
Band Structure ◽  
Ab Initio ◽  
Halogen Atom ◽  
Electronic Band Structure ◽  
Geometry Optimization ◽  
Phonon Modes ◽  
Electronic Band ◽  
Band Structure Calculations ◽  
Structural And Electronic Properties ◽  
Structure Calculations

The electronic and lattice properties of α-TiNX (X:F, Cl, Br, I) were investigated from first principles. Ab initio calculations for geometry optimization, electronic band structure and zone-center phonon calculations have been carried out by using plane-wave pseudopotential method which is not examined before. From the electronic structure calculation, band gaps have been found as 1.23 eV, 0.955 eV, 0.897 eV for TiNF , TiNCl , TiNBr while there is no band gap for TiNI . This result can separate TiNI from other metal nitride halides which are semiconductor. Band structure calculations showed that increasing the electropositivity of halogen atom in TiNX systems decreasing the fermi energy level or in other words shift the valance bonds to higher energy. Also zone center phonon modes show that the vibrational frequencies are increasing by atomic number of halogens. Heavier halogen atom makes the system vibrate more slowly and as expected to reduce vibrational frequency.

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