Thermoelectric Performance and Plasticity of N-type Mg3Bi2-based Materials by Rare Earth Elements Doping

The computational data for the paper entitled “Thermoelectric Performance and Plasticity of N-type Mg3Bi2-based Materials by Rare Earth Elements Doping”comprises four folders.
1.The first folder contains computational data for the phonon dispersion of La-doped. Since the results do not meet practical requirements, further calculations will not be pursued.
2.The second folder contains computational data (input and output files) for the thermoelectric and mechanical properties of Mg₃Bi₂.
a.The band folder contains computational data for the HSE functional and PBE functional.
b.The boltztrap folder contains data for calculating thermoelectric properties. It performs post-processing on the case.trace file data, categorizing it into P-type and N-type, to derive the relationships between S, σ/τ, κe, and PF as a function of n.
c.The dos folder contains computational data for the partial and total density of states.
d.The phonon folder contains computational data for the phonon dispersion, yielding the FORCE_CONSTANTS file used for shengbte calculations.
e.The shengbte folder contains computational data for the group velocity and Grüneisen parameter.
f.The t folder contains calculation data for relaxation time, including Elastic modulus, DP constant, and Effective mass, used to obtain accurate conductivity values.
g.The thirdorder folder documents the FORCE_CONSTANTS_3RD calculation process, utilized for shengbte computations.
h.The txcs folder holds data for calculating mechanical properties using the stress-energy method.
3.The third file contains computational data (input and output files) for the thermoelectric and mechanical properties of Sc-doped, with details as above.
4.The fourth folder contains computational data (input and output files) for the thermoelectric and mechanical properties of Y-doped, with details as above.