Assessing the Transition from GdCuAs2 to GdCuP2 Using DFT Calculations

h $-abstract-Last summer, I used supercomputing resources at the University of Minnesota's MSI to study the transition from the compound GdCuAs2 to GdCuP2, where arsenic is replaced with phosphorus in the crustal structure. DFT calculations were run to study the electronic band structures, instabilities and structural distortions of GdCuAs2 and GdCuP2. We are interested in the transition between the two compounds because both structures have square nets of atoms in their structures. This configuration has been associated with crossings in its electronic band structure which suggest potential topological phases. Our results suggest that the band crossings in GdCuAs2 sit below the fermi level and are mostly occupied by p- and d- orbitals of Arsenic atoms in the square net. Additionally, we found that GdCuAs2 is more stable than GdCuP2 due to the presence of arsenic (rather than phosphorus) in the square net, and that the larger GdCuAs2 crystal unit cell size has a negligible effect on structural instabilities. Our distortion calculations suggest that square nets and zig-zag chains are the most stable configurations of Arsenic atoms in GdCuAs2 and GdCuP2, respectively. To investigate the topology of the crossings, further work is needed./abstract-$\backslash $pard$\