Bulletin of the American Physical Society
APS March Meeting 2011
Volume 56, Number 1
Monday–Friday, March 21–25, 2011; Dallas, Texas
Abstract: S1.00104 : Electronic Properties and Work Functions of Metallic Hexaboride Rods and Slabs
Author:
In this work, we performed electronic structure calculations of
quasi
one-dimensional metallic hexaboride XB$_{6}$ nanorods, where X
are mostly
rare-earth metals with 4f levels such as La, Ce, Pr, Nd, Sm, Eu,
Gd, Tb, Dy,
Ho, Er, Tm, Yb, and Lu. In addition we included Ca, Sr, Ba, Sc,
Y, and Si
for comparison and then complimented those with calculations of
LaB6 slabs
with different boundaries and low index surfaces. Our purpose is to
facilitate the research and manufacture of metal boride probes,
thus we
study extensively the size-dependence and element-specificity of the
electronic properties, particularly the work functions, in
nanorods and
slabs composed of the rare-earth metal borides, which usually
regarded as
good thermoelectric materials. We uncovered few general features
that
elucidate their excellent thermionic and field emission property. To
accomplish our calculations, we applied density functional theory
together
with minimization scheme based on the ensemble density functional
theory to
facilitate convergence when optimizing structures of these
rare-earth
metallic haxaboride rods, which have plenty of 4f levels at the
Fermi
levels.
Follow Us |
Engage
Become an APS Member |
My APS
Renew Membership |
Information for |
About APSThe American Physical Society (APS) is a non-profit membership organization working to advance the knowledge of physics. |
© 2021 American Physical Society
| All rights reserved | Terms of Use
| Contact Us
Headquarters
1 Physics Ellipse, College Park, MD 20740-3844
(301) 209-3200
Editorial Office
1 Research Road, Ridge, NY 11961-2701
(631) 591-4000
Office of Public Affairs
529 14th St NW, Suite 1050, Washington, D.C. 20045-2001
(202) 662-8700