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请问可以在哪里看到用玻尔兹曼方程求解塞贝克系数、电导率，热导率的过程？有没有这种类型的文献，可以在哪里找呢？ 发自小木虫IOS客户端 |
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球磨粉体时遇到了大的问题，请指教！
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江汉大学解明教授课题组招博士研究生/博士后
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wangyikeco
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你试一试WIREN2k，塞贝克系数、电导率，热导率都可以算出来 https://wien2k.at/reg_user/unsupported/ TRACK by Antik Sihi and Sudhir K. Pandey. This Python 3 based code, named TRACK (TRAnsport properties for Correlated materials using Kubo formalism) computes the temperature dependent electrical conductivity, electronic part of thermal conductivity, Seebeck coefficient and Lorenz number by using DFT and DFT+DMFT electronic structure methods. In the present version, this code is interfaced with WIEN2k and eDMFTF codes. The work has been recently published in Computer Physics Communications 285, 108640 (2023). |
2楼2023-04-02 00:17:10
wangyikeco
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BoltzTraP2 by G.Madsen. This program calculates semiclassical transport (thermoelectric transport coefficients as functions of temperature and chemical potential in the rigid-band picture) based on a smooth Fourier interpolation of bands. It is the more modern implementation of the previous BoltzTraP code. BoltzTraP2 BoltzTraP2 is a modern implementation of the smoothed Fourier interpolation algorithm for electronic bands that formed the base of the original and widely used BoltzTraP code. One of the most typical uses of BoltzTraP is the calculation of thermoelectric transport coefficients as functions of temperature and chemical potential in the rigid-band picture. However, many other features are available, including 3D plots of Fermi surfaces based on the reconstructed bands. For more information, check out the BoltzTraP2 article, opens an external URL in a new window and the online manual. BoltzTraP2, a program for interpolating band structures and calculating semi-classical transport coefficients☆ Author: Georg K.H. Madsen, Jesús Carrete, Matthieu J. Verstraete Computer Physics Communications Volume 231, October 2018, Pages 140-145 Computer Physics Communications |
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rlafite
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6楼2023-04-03 21:40:00
wangyikeco
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7楼2023-04-03 21:43:53