Local-density-approximation prediction of electronic properties of GaN, Si, C, and RuO2
Abstract
We present calculated electronic properties of gallium nitride (GaN), silicon (Si), diamond (C), and ruthenium dioxide (RuO2). We implemented a simple computational procedure that avoids a recently identified basis set and variational effect. This effect, inherent to the use of basis sets in variational calculations, is believed to have affected ab initio calculations of electronic properties of semiconductors since their inception. We employed ab initio, density-functional calculations using a local-density-approximation potential and the linear combination of atomic orbital formalism. There is an excellent agreement between our findings and experimental results. In particular, the calculated, direct, minimum band gap of GaN, for low temperatures, is 3.2 eV, while the practical band gap, as per the calculated density of states, is 3.40 eV. Band gaps and excitation energies for silicon and diamond compare favorably with experimental results.
- Publication:
-
Physical Review B
- Pub Date:
- July 1999
- DOI:
- 10.1103/PhysRevB.60.1563
- Bibcode:
- 1999PhRvB..60.1563Z
- Keywords:
-
- 71.15.Mb;
- 71.20.Mq;
- 71.20.Nr;
- 71.55.Eq;
- Density functional theory local density approximation gradient and other corrections;
- Elemental semiconductors;
- Semiconductor compounds;
- III-V semiconductors