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Structural, Electronic and Mechanical Properties of Re Doped FeMnP0.67A0.33 (A=Ga and Ge): A DFT Study

Gabriel Kipkemei Chirchir, Winfred Mueni Mulwa, Bamidele Ibrahim Adetunji

International Journal of Physics. 2022, 10(1), 70-78 doi:10.12691/ijp-10-1-6
  • Table 1. Calculated DFT- (PBE-GGA) bond length (Å) of FeMnP0.67A0.33 (A = Ga and Ge) alloys
  • Table 2. Calculated DFT- (PBE-GGA) bond lengths (Å) of FeMn0.67Re033P0.67A0.33 (A = Ga and Ge) alloys
  • Table 3. Calculated DFT- (PBE-GGA) lattice parameters of FeMnP0.67A0.33 (A = Ga and Ge) alloys
  • Table 4. Calculated DFT- (PBE-GGA) lattice parameters of FeMn0.67Re0.33P0.67A0.33 (A = Ga and Ge) alloys
  • Table 5. Calculated elastic constants Cij(GPa) for FeMnP1-XGeX, FeMnP1-XGaX, FeMn1-XReXP1-XGeX, and FeMn1-XReXP1-XGaX alloys obtained by use of QE code and compared with available computational data
  • Table 6. Calculated elastic moduli B, G, E (GPa) and n for FeMnP1-XGeX, FeMnP1-XGaX, FeMn1-XReXP1-XGeX, and FeMn1-XReXP1-XGaX alloys obtained by use of QE code and compared with available computational data