Band structure diagram paths based on crystallography

20 Feb 2016 Yoyo Hinuma Giovanni Pizzi Yu Kumagai Fumiyasu Oba Isao Tanaka

Systematic and automatic calculations of the electronic band structure are a crucial component of computationally-driven high-throughput materials screening. An algorithm, for any crystal, to derive a unique description of the crystal structure together with a recommended band path is indispensable for this task... (read more)

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