QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: sns.singla on December 14, 2017, 18:05

Title: Spin Caloritronics
Post by: sns.singla on December 14, 2017, 18:05

Hello Sir,
Is it possible to find the density of states and band structure for the different values of temperature?

Title: Re: Spin Caloritronics
Post by: Petr Khomyakov on December 15, 2017, 12:15

Increasing the temperature may have a rather complex effect on the band structure and DOS, and it also depends on the material of study, e.g., metal, semiconductor or insulator.

For example, if you want to include the effect of thermal disorder on the DOS, you may then adopt the special thermal displacement (STD) method, see https://docs.quantumwise.com/manuals/Types/SpecialThermalDisplacement/SpecialThermalDisplacement.html and references therein. In this case, the bands will be broadened by disorder.

Note that you have to use a supercell approach for the STD method, meaning that the bands will be folded onto a smaller Brillouin zone (BZ), compared to the BZ  for the primitive cell of your crystalline material.

Title: Re: Spin Caloritronics
Post by: Anders Blom on December 17, 2017, 05:42

However, zone folding does not change the DOS