BAND STRUCTURE SIMULATION OF Si, GaP, GaN, AND TiO2 RUTILE USING DENSITY FUNCTIONAL THEORY CONCEPT WITH JULIA PROGRAMMING
Nowadays, engineering materials that are useful for everyday life become com- monplace. There are many open-source software available for calculating prop- erties of materials using energy value and band structures. Using Julia pro- gramming, a program was developed in order to calculating energy...
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| Main Author: | |
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| Format: | Theses |
| Language: | Indonesia |
| Subjects: | |
| Online Access: | https://digilib.itb.ac.id/gdl/view/41298 |
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| Institution: | Institut Teknologi Bandung |
| Language: | Indonesia |
| Summary: | Nowadays, engineering materials that are useful for everyday life become com-
monplace. There are many open-source software available for calculating prop-
erties of materials using energy value and band structures. Using Julia pro-
gramming, a program was developed in order to calculating energy of materials
and band structures using Density Functional Theory. Program was tested
in terms of mixing method variation. Error average was obtained for mul-
tiple atomic structures for simple and anderson mixing method in the range
of 0.223% and 0.350% and the average time of SCF iteration in 12.861 sec-
onds and 8.973 seconds, respectively. DFTTESIS is also able to describe the
structure of Si, GaP, GaN, and TiO2 material energy qualitatively. |
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