Ab initio study of phase transition and dielectric constants of high-kappa HfO2 as a function of Ge alloying (Articolo in rivista)

Type

• Prodotto della ricerca (Classe)
• Articolo in rivista (Classe)

Label

• Ab initio study of phase transition and dielectric constants of high-kappa HfO2 as a function of Ge alloying (Articolo in rivista) (literal)

Anno

• 2012-01-01T00:00:00+01:00 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi

• 10.1103/PhysRevB.85.024109 (literal)

Alternative label

• Debernardi A (2012)
  Ab initio study of phase transition and dielectric constants of high-kappa HfO2 as a function of Ge alloying
  in Physical review. B, Condensed matter and materials physics
  (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori

• Debernardi A (literal)

Pagina inizio

• 024109 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#url

• http://prb.aps.org/abstract/PRB/v85/i2/e024109 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume

• 85 (literal)

Rivista

• Physical review. B, Condensed matter and materials physics (Rivista)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#pagineTotali

• 6 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroFascicolo

• 2 (literal)

Note

• ISI Web of Science (WOS) (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni

• [ 1 ] CNR IMM, MDM Lab, IT-20864 Agrate Brianza, Italy (literal)

Titolo

• Ab initio study of phase transition and dielectric constants of high-kappa HfO2 as a function of Ge alloying (literal)

Abstract

• I present an ab initio study of the phase stability and dielectric constant (kappa(0)) of Hf1-xGexO2 alloy as a function of Ge concentration in the range 0 <= x <= 0.25. I determine the critical concentration x(c) at which the monoclinic structure (the stable phase at low x and at low temperatures) has a phase transition into the high-kappa(0) fluorite structure. I found that, at x(c), the fluorite phase presents a dielectric constant that is more than 50% higher than the orientationally averaged dielectric constant of undoped bulk monoclinic phase. I studied the effect of temperature on this phase transition. I identified the microscopic mechanisms which influence the dielectric properties of the fluorite phase finding that the decrease of the Born effective charge of Ge with respect to that of Hf is locally compensated by a variation of the Born effective charge of the O atoms which are neighbors of the Ge. I predict that the bulk modulus of this superhard oxide increases as a function of doping. My results are relevant to improve, by Ge alloying, the dielectric and mechanical properties of hafnia in advanced technological applications. (literal)

Prodotto di

• Materiali autoassemblanti per applicazioni nanotecnologiche (MD.P05.025.001) (Modulo)
• Institute for microelectronics and microsystems (IMM) (Istituto)

Autore CNR

• ALBERTO DEBERNARDI (Unità di personale interno)

Insieme di parole chiave

• Parole chiave di "Ab initio study of phase transition and dielectric constants of high-kappa HfO2 as a function of Ge alloying" (Insieme di parole chiave)

Incoming links:

Prodotto

• Institute for microelectronics and microsystems (IMM) (Istituto)
• Materiali autoassemblanti per applicazioni nanotecnologiche (MD.P05.025.001) (Modulo)

Autore CNR di

• ALBERTO DEBERNARDI (Unità di personale interno)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#rivistaDi

• Physical review. B, Condensed matter and materials physics (Rivista)

Insieme di parole chiave di

• Parole chiave di "Ab initio study of phase transition and dielectric constants of high-kappa HfO2 as a function of Ge alloying" (Insieme di parole chiave)