Arthur J Freeman

TL;DR: In this article, the P/Fe grain boundary and the free surface were compared using the full potential linearized augmented plane-wave method and the calculated segregation-energy difference of 0.8 eV was consistent with the embrittling effect of P according to the Rice-Wang thermodynamic model.

TL;DR: In this article, precise local density calculations of the electronic structure for the superconducting spinel oxide were obtained with the full-potential linearized augmentedplane-wave method, and self-consistent calculations were performed for both the observed (distorted) and ideal (undistorted) spinel structures.

TL;DR: In this article, the authors presented accurate self-consistent local spin density electronic structure calculations for linear chains of Ni and Fe atoms which realistically treat three-dimensional nature, and found that the d-d effective exchange interaction is similar to that in bulk.

TL;DR: In this article, a layered compound CsHgInS3 was synthesized using solid state and flux synthesis techniques, which is a semiconductor and shows promising properties for X-ray and γ-ray detection.

TL;DR: In this paper, the origin of the two-peak photoemission and inverse-photoemission spectra in Ce and its pnictide compounds (CeP, CeSb, and CeN) is investigated with ab initio total-energy self-consistent supercell energy-band and molecular-cluster approaches to represent physically the competing mechanisms involved in $d$ or $f$ electron screening (antiscreening in the case of inverse photo-emission).