Pseudopotential approach to the band structure of alkali halides

1972 ◽  
Vol 8 (1) ◽  
pp. 193-222 ◽  
Author(s):  
F. Bassani ◽  
E. S. Giuliano
Keyword(s):  
Band Structure ◽  
Alkali Halides ◽  
Pseudopotential Approach

scholarly journals A New Model for the Lattice Dynamics of Alkali Halides

1973 ◽  
Vol 26 (2) ◽  
pp. 217
Author(s):  
DC Wallace
Keyword(s):  
Correlation Function ◽  
Band Structure ◽  
Lattice Dynamics ◽  
Electronic Band Structure ◽  
Alkali Halides ◽  
Qualitative Properties ◽  
Electronic Band ◽  
New Model ◽  
Computer Evaluation ◽  
Two Parameter

Qualitative properties of the electronic band structure of a KCl crystal are used to derive a simple two-parameter model for the correlation function c(q, q') which arises in the theory of lattice dynamics. This function relates the adiabatic deformation of the electronic band structure to the vibration of the ion cores. Expressions for the dynamical matrices are derived. The model is ready for a direct computer evaluation of the phonon frequencies to test its validity.

First-Principles Study on Electronic Structure of 15R-SiC Polytypes

2014 ◽  
Vol 971-973 ◽  
pp. 77-80 ◽  
Author(s):  
Fu Chun Zhang ◽  
Ying Gao ◽  
Hong Wei Cui ◽  
Xing Xiang Ruan ◽  
Wei Hu Zhang
Keyword(s):  
Electronic Structure ◽  
Band Structure ◽  
Charge Density ◽  
Band Gap ◽  
Density Functional ◽  
Covalent Bond ◽  
Lattice Parameter ◽  
Pseudopotential Approach ◽  
Structure Density ◽  
Indirect Band Gap

To study the geometrical and electronic structure of 15R-SiC polytypes, the lattice parameter, band structure, density of states (DOS) and charge density of 15R-SiC are calculated by using density functional theory based on the plane wave pseudopotential approach, and electronic structure and ground properties of 15R-SiC are investigated by the calculated band structure and DOS, the results show that 15R-SiC is an indirect band gap semiconductor, with calculated indirect band gap width being 2.16 eV and band gap dependent on Si 3p and C 2p states. While charge density results show that Si-C bond is a hybrid bond semiconductor strong in covalent bond and weak in ionicity, characterized by intense sp3 hybrid characteristics, which is in accordance with the experimental results. The above mentioned results are considered as theoretical reference for design and application of SiC polytype materials.

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