عنوان البحث(Papers / Research Title)
Structural and electronic properties of gallium arsenide
الناشر \ المحرر \ الكاتب (Author / Editor / Publisher)
فؤاد شاكر هاشم الجبوري
Citation Information
فؤاد,شاكر,هاشم,الجبوري ,Structural and electronic properties of gallium arsenide , Time 5/12/2011 7:50:41 AM : كلية التربية للعلوم الصرفة
وصف الابستركت (Abstract)
Structural and electronic properties of gallium arsenide
الوصف الكامل (Full Abstract)
Structural and electronic properties of gallium arsenide crystal using INDO method
We present the structural and electronic properties of GaAs under the effect of pressure using large unit cell method within the framework of intermediate neglect of differential overlap (LUC-INDO) calculations. It is found that the results are consistent with the available experimental data and other theoretical results.
Energy gap, valence bandwidth, bulk modulus and cohesive energy increase with increasing pressure, while the conduction bandwidth decreases. All the aforementioned properties are obtained by selecting empirical parameter sets for LUC-INDO calculation.
Theoretical studies of properties continue to be of great importance. Among these are the complete (CNDO) and intermediate (INDO) neglect of differential overlap. The extension of the semiempirical calculations to solids had begun in approximately one decade after its application to molecules [Evarestov and Lovchikov, 1977]. The extension made use of the large unit cell (LUC) method to implement periodic boundary of solid. LUC-INDO calculations have the ability to include large number of atoms including surfaces, interstitials, or vacancies.
Previous LUC-INDO calculations for semiconductors had focused on diamond and silicon [Harker and Larkins, 1979; Craig and Smith, 1987]. Other calculations applied the method to F centers [Eglitis et al., 1997] titanium oxides [Evarestov et al., 1997], etc.
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