Basic Knowledge for Ab-initio Calculation in Materials' Sciences

HOW TO PREPARE AN INPUT FILE FOR SURFACE CALCULATIONS USING VESTA

We take the example of the copound of PtC. 1. Initial structural data We start by obtaining the structural data for the unit cell ...

The energy for bonding can be calculated using the difference between a bonded structure and a dissociated one. This energy, which is...

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Fundamentals of the physics of solids JenÃ¶ SÃ³lyom This book is the first of a three-volume series written by the same author that...

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One of the extensively studied perovskite-type materials, LacSr1-cMnO3 (LSM), is of special interest due to numerous applications, particul...

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Quantum Chemistry of Solids: LCAO Treatment of Crystals and Nanostructures Robert A. Evarestov (auth.) Quantum Chemistry of Solids...

Cyrille Barreteau a , b , ⁎ , Daniel Spanjaard c , Marie-Catherine Desjonquères a a SPEC, CEA, CNRS, Université Paris-Sac...

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Electronic Structure: Basic Theory and Practical Methods Richard M. Martin The study of the electronic structure of materials is at ...