scholarly journals First-principles Wannier functions of silicon and gallium arsenide

1997 ◽  
Vol 55 (4) ◽  
pp. R1909-R1913 ◽  
Author(s):  
Pablo Fernández ◽  
Andrea Dal Corso ◽  
Alfonso Baldereschi ◽  
Francesco Mauri
Keyword(s):  
Gallium Arsenide ◽  
First Principles ◽  
Wannier Functions

scholarly journals Symmetry and structure of carbon-nitrogen complexes in gallium arsenide from infrared spectroscopy and first-principles calculations

2018 ◽  
Vol 123 (16) ◽  
pp. 161553
Author(s):  
Christopher Künneth ◽  
Simon Kölbl ◽  
Hans Edwin Wagner ◽  
Volker Häublein ◽  
Alfred Kersch ◽  
...  
Keyword(s):  
Gallium Arsenide ◽  
Infrared Spectroscopy ◽  
First Principles ◽  
First Principles Calculations

Pressure tuning of the thermal conductivity of gallium arsenide from first-principles calculations

2018 ◽  
Vol 20 (48) ◽  
pp. 30331-30339 ◽  
Author(s):  
Zhehao Sun ◽  
Kunpeng Yuan ◽  
Xiaoliang Zhang ◽  
Dawei Tang
Keyword(s):  
Thermal Conductivity ◽  
Gallium Arsenide ◽  
Transport Properties ◽  
First Principles ◽  
Thermal Transport ◽  
First Principles Calculations ◽  
Pressure Tuning ◽  
Thermal Transport Properties

Pressure tuning of the thermal transport properties of gallium arsenide.

Electronic structure and transport properties of ternary skutterudite: CoX3/2Y3/2

2009 ◽  
Vol 1166 ◽  
Author(s):  
Dmitri Volja ◽  
Marco Fornari ◽  
Boris Kozinsky ◽  
Nicola Marzari
Keyword(s):  
Electronic Structure ◽  
Transport Properties ◽  
Valence Band ◽  
Power Factor ◽  
First Principles ◽  
First Principles Calculations ◽  
Wannier Functions ◽  
Effective Masses ◽  
Fundamental Cause ◽  
Parabolic Dispersion

AbstractElectronic properties of ternary skutterudites AX3/2Y3/2 (A=Co, X=Ge, Sn and Y=S, Te) are investigated using first principles calculations to clarify recent experimental results. Band derivatives are computed accurately within an approach based on Maximally Localized Wannier Functions (MLWFs). Band structures exhibit larger effective masses compared to parental binary CoSb3. Our results also indicate a more parabolic dispersion near the top of the valence band and a multivalley character in both conduction and valence band. Despite the improved thermopower these skutterudites has relatively low power factor due to increased resistivity. The fundamental cause of such large resistivity seems to be associated with the ionicity of the bonding.

scholarly journals Structures And Bandgaps Of Small Range Gallium Arsenide Nanocluster

2014 ◽  
Vol 4 (2) ◽  
Author(s):  
Nor Muniroh Musa ◽  
Ahmad Radzi Mat Isa ◽  
Mohd Khalid Kasmin
Keyword(s):  
Gallium Arsenide ◽  
Quantum Dot ◽  
Structural Properties ◽  
First Principles ◽  
Cluster Size ◽  
First Principles Calculation ◽  
Small Range ◽  
Bulk Gaas ◽  
Energy Bandgap

There is currently a lot of excitement about Gallium Arsenide nanoclusters due in part to the prediction that smallenough GaxAsy clusters will act as “quantum dot” whose bandgaps can be tuned by varying the cluster size. Small range GaAs clusters ( x + y /10) were studied by using first principles calculation where structural properties and bandgap were investigated. We obtained the results of bandgap which are larger than the simulated bandgap of bulk GaAs. In this paper, we discuss the effect of GaAs cluster size to the energy bandgap.

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