Phonons calculated from first-principles

First-principles dynamics of electrons and phonons

First-principles calculations combining density functional theory and many-body perturbation theory can provide microscopic insight into the dynamics of electrons and phonons in materials. We review this theoretical and computational framework, focusing on perturbative treatments of scattering, dynamics and transport of coupled electrons and phonons. We discuss application of these first-princi...

Ionic adsorbate structures on metal electrodes calculated from first principles

1 The equilibrium coverage of metal electrodes in contact with an electrolyte has been addressed by periodic quantum-chemical calculations based density functional theory. The electrolyte has been treated in a grand-canonical approach using the concept of the computational hydrogen electrode. After briefly reviewing the theory and illustrating it using the co-adsorption of bromide and hydrogen ...

Optical Properties of Materials Calculated from First Principles Theory

Phonons in Bi2S3 nanostructures: Raman scattering and first-principles studies

Yanyuan Zhao,1 Kun Ting Eddie Chua,2 Chee Kwan Gan,2 Jun Zhang,1 Bo Peng,1 Zeping Peng,3 and Qihua Xiong1,4,* 1Division of Physics and Applied Physics, School of Physical and Mathematical Sciences, Nanyang Technological University, 21 Nanyang Link, Singapore 637371 2Institute of High Performance Computing, 1 Fusionopolis Way, #16-16 Connexis, Singapore 138632 3School of Physical Science and Tec...

First - principles elastic constants and phonons of delta