Role of basis sets on the unfolding of supercell band structures: From tight-binding to density functional theory (Articolo in rivista)

Type

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

Label

• Role of basis sets on the unfolding of supercell band structures: From tight-binding to density functional theory (Articolo in rivista) (literal)

Anno

• 2014-01-01T00:00:00+01:00 (literal)

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

• 10.1209/0295-5075/107/27006 (literal)

Alternative label

• Deretzis I.; Calogero G.; Angilella G.G.N.; La Magna A. (2014)
  Role of basis sets on the unfolding of supercell band structures: From tight-binding to density functional theory
  in Europhysics letters (Online)
  (literal)

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

• Deretzis I.; Calogero G.; Angilella G.G.N.; La Magna A. (literal)

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

• http://www.scopus.com/inward/record.url?eid=2-s2.0-84904891959&partnerID=q2rCbXpz (literal)

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

• 107 (literal)

Rivista

• Europhysics letters (Rivista)

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

• 2 (literal)

Note

• Scopu (literal)

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

• Istituto per la Microelettronica e Microsistemi (CNR-IMM), Z.I. VIII strada 5, 95121 Catania, Italy; Dipartimento di Fisica e Astronomia, Università di Catania, Via Santa Sofia 64, 95125 Catania, Italy (literal)

Titolo

• Role of basis sets on the unfolding of supercell band structures: From tight-binding to density functional theory (literal)

Abstract

• We develop a simple and fast procedure that unfolds band structures obtained from supercell calculations and which is valid for methods based on the linear combination of atomic orbitals, regardless of basis orthogonality. We show that by appropriately choosing the localized basis set, the unfolding formula reduces to a product of selective sums between expansion coefficients. The approach can be directly applied to supercells without the creation of virtual crystals, while it can be further simplified when working directly on the primitive Brillouin zone. Density functional theory examples are given for both ideal and defected systems. © CopyrightEPLA, 2014. (literal)

Prodotto di

• Institute for microelectronics and microsystems (IMM) (Istituto)

Autore CNR

• IOANNIS DERETZIS (Unità di personale interno)
• ANTONINO LA MAGNA (Unità di personale interno)

Incoming links:

Autore CNR di

• ANTONINO LA MAGNA (Unità di personale interno)
• IOANNIS DERETZIS (Unità di personale interno)

Prodotto

• Institute for microelectronics and microsystems (IMM) (Istituto)

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

• Europhysics letters (Rivista)