bond charge model
Recently Published Documents


TOTAL DOCUMENTS

63
(FIVE YEARS 0)

H-INDEX

20
(FIVE YEARS 0)

2019 ◽  
Vol 124 (1) ◽  
pp. 176-184
Author(s):  
Rubén Laplaza ◽  
Victor Polo ◽  
Julia Contreras-García

2019 ◽  
Author(s):  
Rubén Laplaza ◽  
Victor Polo ◽  
Julia Contreras-García

A simple Bond Charge Model is proposed to predict <i>intrinsic</i> bond energies. Model parameters can be derived from the topology of the Electron Localization Function and optimized geometries through classic considerations. Results for carbon-carbon covalent bonds are shown to be very accurate in different chemical environments. Insight can be extracted from the application of the model due to its elementary construction and simple mathematical formulation. The remarkable robustness of the fitted model highlights how different Density Functional Approximations relate geometries, densities and energies.


2019 ◽  
Author(s):  
Rubén Laplaza ◽  
Victor Polo ◽  
Julia Contreras-García

A simple Bond Charge Model is proposed to predict <i>intrinsic</i> bond energies. Model parameters can be derived from the topology of the Electron Localization Function and optimized geometries through classic considerations. Results for carbon-carbon covalent bonds are shown to be very accurate in different chemical environments. Insight can be extracted from the application of the model due to its elementary construction and simple mathematical formulation. The remarkable robustness of the fitted model highlights how different Density Functional Approximations relate geometries, densities and energies.


2011 ◽  
Vol 1347 ◽  
Author(s):  
Gyaneshwar P. Srivastava ◽  
Steven P. Hepplestone

ABSTRACTWe present a single-mode relaxation-time theory of phonon conductivity of semisonductor superlattices with nanoscale periodicities. Analytic expressions have been obtained for phonon-interface scattering and phonon-phonon scattering taking into consideration the effects of interfaces and the presence of two materials in superlattices. Numerical calculations have been performed by using phonon eigensolutions obtained from an enhanced adiabatic bond charge model and by carrying out Brillouin zone integration using the special q-points scheme. The experimental measured conductivity results for Si(19)/Ge(5) and Si(72)/Ge(30) superlattices have been successfully explained.


2008 ◽  
Vol 20 (14) ◽  
pp. 145213 ◽  
Author(s):  
Audrey Valentin ◽  
Johann Sée ◽  
Sylvie Galdin-Retailleau ◽  
Philippe Dollfus

Sign in / Sign up

Export Citation Format

Share Document