First-Principles Study of Magnetism-Dependent Phonons Governed by Exchange Ligand Field

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...

First-principles study of defect-induced magnetism in carbon.

We have studied the role of defects on the magnetic properties of carbon materials using first-principles density functional methods. We show that, while the total magnetization decreases both for diamond and graphite with increase in vacancy density, the magnetization decreases more rapidly for graphitic structures. The presence of nitrogen nearby a vacancy is shown to produce larger macroscop...

Magnetism of Chromia from First-Principles Calculations

First - principles elastic constants and phonons of delta

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...