Bulletin of the American Physical Society
APS March Meeting 2021
Volume 66, Number 1
Monday–Friday, March 15–19, 2021; Virtual; Time Zone: Central Daylight Time, USA
Session H71: Poster Session I (2:00pm - 4:00pm)
2:00 PM,
Tuesday, March 16, 2021
Abstract: H71.00235 : Predicting the stability and electronic properties of alkali-ion metal aurides
Presenter:
Axel Gaona-Carranza
(UNAM - CCMC)
Authors:
Axel Gaona-Carranza
(UNAM - CCMC)
Jonathan Guerrero Sanchez
(UNAM - CCMC)
Reyes García-Díaz
(UAdeC)
Jesus María Siqueiros Beltrones
(UNAM - CCMC)
Anionic transition metals are present in compounds as AuCs and AuRb with CsCl structure; Cs3AuO and Rb3AuO ternary oxides, PtBa as an anisotropic conductor, as well as other barium platinides. All these compounds have in common is the coexistence of low electronegative alkali metals or alkaline earth metals elements (Cs, Rb, or Ba), and late transition metals (Pt or Au) with high electron affinities: 2.12 and 2.30 eV respectively.
In this study we apply density functional theory with PBE+SOC fuctionals to propose the existence of a new family of alkali-ion metal aurides with a general formula AxMAu6 (x= 2 or 4, A = K, Rb, Cs; M = Ti or Pb) and discuss the composition, stability, energetics, and electronic structure through of phonon dispersions, electronic band structures and Bader’s charge analysis.
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. |
© 2024 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
100 Motor Pkwy, Suite 110, Hauppauge, NY 11788
(631) 591-4000
Office of Public Affairs
529 14th St NW, Suite 1050, Washington, D.C. 20045-2001
(202) 662-8700