Anharmonic multi-phonon nonradiative transition: An ab initio calculation approach

Ab initio calculation of the SiC (100) surfaces phonon dispersion

In this work, we have calculated ab initio the vibrational modes and the phonon frequencies for the SiC (100) surfaces. Our results are in good agreement with the available experimental data whenever this comparison is possible: in fact, most of our obtained results are predictions. For the accepted models of the C-terminated surfaces in the c(2!2) reconstruction, while in the bridge-dimer mode...

Novel Algebraic Approach to Ab Initio Calculation

This article addresses a fundamental problem faced by the ab initio community: the lack of an effective formalism for the rapid exploration and exchange of new methods. To rectify this, we introduce a novel, basis-set independent, matrix-based formulation of generalized density functional theories which reduces the development, implementation, and dissemination of new ab initio techniques to th...

A B INITIO CALCULATION OF THE KC1 PHONON FREQUENCIES

We have calculated the phonon frequencies of KC1 along symmetry directions using an approach which is a combination of the frozen phonon and force constants methods. We also calculated Griineisen parameters for all modes at X and L points in the Brillouin zone. Finally, the slope of acoustic dispersion curves around zone center were used to calculate the three independent elastic coefficien...

Ab initio study of the anharmonic lattice dynamics of iron at the γ -δ phase transition

Chao-Sheng Lian,1 Jian-Tao Wang,1,* and Changfeng Chen2 1Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China 2Department of Physics and High Pressure Science and Engineering Center, University of Nevada, Las Vegas, Nevada 89154, USA (Received 23 June 2015; revised manuscript received 30 October 2015; published 24 Nov...

Ab initio calculation of electron–phonon coupling in monoclinic β-Ga2O3 crystal