Abstract
We report on the chemical trends of the physical quantities of cubic III nitrides obtained from first-principles calculations on the basis of the density functional theory within the local density approximation. The results are compared to experimental results of the element semiconductors including diamond, and of III-V and II-VI compound semiconductors. It has been found that (a) BN has strong covalent character comparable to diamond, (b) the chemical bonding properties of AlN and GaN are located in the intermediate between that of other III-V and II-VI materials, and (c) the bond angle of InN is easy to bend more than the other typical III-V, II-VI, and I-VII materials. The group III nitrides have been utilized to fabricate optical devices such as light emitting diodes from red to ultraviolet emission and purplish-blue laser diodes.They are also promising materials for electronic devices in hard environment due to their high chemical stability and extreme hardness.So far a lot of researches have been made on their structural, elastic, piezoelectric, and dielectric properties.However systematic investigation of the chemical bonding properties has not yet been done sufficiently.We report on the chemical trends of cubic III nitrides obtained from first-principles calculations. §2. Computational method
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