Dear group, As an engineering researcher with great lack in understanding the ab initio calculations, I have basically believed that the first-principle calculation results demonatrate rather "ideal" values presumably obtained at "0 K" and they need to be adjusted by proper mathematical models formulated as a function of temperature for reachiing the more practical values at non-0 K values. However, in many pieces of literature, they are trying to compare the ab initio calculation results and the measurement results at non-0 K, particularly at room temperature. I'm wondering what sort of foundation is required for believing that the simulation results can be treated as those obtained at 300 K. In other words, what models or equations can be adopted for taking the exact band structures and related parameters (Eg, effective mass, etc.) in hand in performing the first-principle simulations? It will be appreciated if you fix my fault and share some wisdom. Many thanks. - Sincerely, Seongjae.
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