Indium arsenide (InAs) is a narrow band gap semiconductor of IIIA-VA group with several potential applications in optical spectroscopy and opto-electronic devices. Owing to high electron mobility, it has been used in high speed electronic devices. The binary semiconductors of III-V group are widely used in hetrostructures and tunable optoelectronic devices in high frequency limit^[1]. 

The performance of these devices mainly relies on inherent transport properties of these materials such as phonon frequencies and dielectric constants. Due to this reason, the electronic, dielectric and vibrational properties of these materials are rigorously studied. Those beneficial properties are related to the crystal structure of indium arsenide.

Figure 1. Crystal structure of F-43M ZB cubic phase InAs (indium arsenide)^[1].

Indium arsenide belongs to face-centered cubic (FCC) Bravais lattice and due to symmetry constraints, the length of three lattice vectors is the same. To find the optimized lattice constant, the length a was varied to determine the volume with minimum final energy. The obtained data was fitted to spline interpolant function to calculate the optimized length of the lattice vector a. The calculated optimal lattice constant at aforementioned kinetic energy cutoff and k-points grid was 6.0185 ?. It is 0.52% off from the experimentally determined value of 6.0500 ?. The obtained value of optimized lattice vector a is in satisfactory agreement with the earlier reported findings^[1].

Reference

[1] First principles calculations on theoretical band gap improvement of IIIA-VA zinc-blende semiconductor InAs.
DOI: 10.1142/S0129183120501788