DPG Phi
Verhandlungen
Verhandlungen
DPG

Dresden 2017 – scientific programme

Parts | Days | Selection | Search | Updates | Downloads | Help

O: Fachverband Oberflächenphysik

O 88: Electronic Structure Theory: New Concepts and Developments in Density Functional Theory and Beyond - VI

O 88.12: Talk

Thursday, March 23, 2017, 13:15–13:30, GER 38

Structure, nonstoichiometry, and geometrical frustration of α-tetragonal boron — •Jens Kunstmann1, Naoki Uemura2, Hagen Eckert1, and Koun Shirai21TU Dresden, Germany — 2Osaka University, Japan

It is currently believed that boron in the α-tetragonal structure is not an elemental crystal. Here we contradict this view and resolve the structural and thermodynamic characteristics of pure α-tetragonal boron via density functional theory calculations. The conditions for stable covalent bonding are almost fulfilled at a stoichiometric composition B52. This phase is an elemental crystals with geometrical frustration. Furthermore, our thermodynamic considerations show that small, positive deviations from the stoichiometric composition occur at finite temperatures. [Uemura, Shirai, Eckert, Kunstmann, Phys. Rev. B 93, 104101 (2016)]

100% | Mobile Layout | Deutsche Version | Contact/Imprint/Privacy
DPG-Physik > DPG-Verhandlungen > 2017 > Dresden