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Formation Energy, Stress, and Relaxations of Low-Index Rhodium Surfaces

Published online by Cambridge University Press:  10 February 2011

Alessio Filippetti ,
Vincenzo Fiorentini ,
Kurt Stokbro ,
Riccardo Valente  and
Stefano Baroni
Alessio Filippetti
Affiliation:
INFM – Dipartimento di Scienze Fisiche, Universita di Cagliari, I-09124 Cagliari, Italy
Vincenzo Fiorentini
Affiliation:
INFM – Dipartimento di Scienze Fisiche, Universita di Cagliari, I-09124 Cagliari, Italy
Kurt Stokbro
Affiliation:
(also at Mikroelektronik Centret, Danmarks Tekniske Universitet, Lyngby, Denmark)
Riccardo Valente
Affiliation:
INFM and Scuola Internazionale Superiore di Studi Avanzati, I-34014 Trieste, Italy
Stefano Baroni
Affiliation:
INFM and Scuola Internazionale Superiore di Studi Avanzati, I-34014 Trieste, Italy
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Abstract

Ab initio local-density- functional- theory calculations of formation energies, surface stress, and multilayer relaxations are reported for the (111), (100), and (110) surfaces of Rh. The study is performed using ultrasoft pseudopotentials and plane waves in a parallel implementation.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 408: Symposium P – Materials Theory, Simulations, and Parallel Algorithms , 1995 , 457
Copyright
Copyright © Materials Research Society 1996

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