We demonstrate the feasibility of ab initio studies of piezoelectricity within an all-electron scheme. The focus of our analysis is on wurtzite ZnO; for comparison, some results are also presented for the related materials BeO and ZnS. The comparative study is performed in order to understand the microscopic origin of the peculiar behavior of ZnO, whose piezoelectric response is the strongest among the tetrahedrally bonded semiconductors. In all such materials, the piezoelectric effect results from two different terms of opposite sign: these are usually referred to as the ''clamped-ion'' and the ''internal-strain'' contributions. Cancellation amongst them is least effective in ZnO, where the dominant effect is due to a rigid-ion-like mechanism. Furthermore, we compute the spontaneous polarization of ZnO and we discuss the puzzling agreement between our calculated value and a very indirect experimental estimate of the same quantity.

Ab-Initio study of piezoelectricity and spontaneous polarization in ZNO

Dal Corso, Andrea;
1994-01-01

Abstract

We demonstrate the feasibility of ab initio studies of piezoelectricity within an all-electron scheme. The focus of our analysis is on wurtzite ZnO; for comparison, some results are also presented for the related materials BeO and ZnS. The comparative study is performed in order to understand the microscopic origin of the peculiar behavior of ZnO, whose piezoelectric response is the strongest among the tetrahedrally bonded semiconductors. In all such materials, the piezoelectric effect results from two different terms of opposite sign: these are usually referred to as the ''clamped-ion'' and the ''internal-strain'' contributions. Cancellation amongst them is least effective in ZnO, where the dominant effect is due to a rigid-ion-like mechanism. Furthermore, we compute the spontaneous polarization of ZnO and we discuss the puzzling agreement between our calculated value and a very indirect experimental estimate of the same quantity.
1994
50
15
10715
10721
http://link.aps.org/doi/10.1103/PhysRevB.50.10715
Dal Corso, Andrea; Posternak, M; Resta, R; Baldereschi, A.
File in questo prodotto:
File Dimensione Formato  
PhysRevB.50.10715.1994.pdf

non disponibili

Licenza: Non specificato
Dimensione 490.01 kB
Formato Adobe PDF
490.01 kB Adobe PDF   Visualizza/Apri   Richiedi una copia

I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/20.500.11767/13430
Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus 360
  • ???jsp.display-item.citation.isi??? 247
social impact