The current study used full-potential methods to examine
the ferromagnetic
characteristics of CdTm2Y4(Y= S, Se) spinels;
i.e., structural, elastic, electronic, and thermoelectric characteristics
of these spinels have been explored for the first time. We used PBEsol-GGA
for enthalpy of formation calculations to explain the stability of
the ferromagnetic state and calculate the elastic constants and corresponding
mechanical modules to reveal the ductile behavior of the materials.
The mBJ potential is used instead of PBEsol-GGA to obtain more accurate
and precise results of electronic and thermoelectric characteristics.
Using mBJ potential leads to complete occupation of the bands in the
materials and a clear interpretation of the density of states (DOS).
The analysis of the electronic band structure and DOS reveals the
stability of the ferromagnetic state in the analyzed materials as
a result of p–d hybridization-based exchange splitting of Tm
cations in the lattice. The calculations of thermoelectric efficiency
are effective in evaluating the aptitude pertinence of the material
in waste energy recovery systems and other technological applications.
The thermal parameters of these materials are also analyzed to examine
their thermal stability over a wide range of temperatures. The results
of these calculations are essential for determining the suitability
of the materials for use in spintronics-based devices and thermoelectric
appliances as these devices rely heavily on the material’s
thermoelectric properties.