Application of the Method of Tight Binding to the Calculation of the Energy Band Structures of Diamond, Silicon, and Sodium Crystals

Chaney, Roy C.; Lin, Chun C.; Lafon, Earl E.

doi:10.1103/physrevb.3.459

Cited by 115 publications

(12 citation statements)

References 24 publications

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“…Band structure calculations for Si by Chaney et al [4] using atomic ls-3d states seem convincing. To obtain accurate agreement with other methods, when using the LCAO method it is necessary to include overlap integrals between quite distant neighbours and three-centre integrals [4]. We will use a model for amorphous semiconductors in which only two-centre integrals between nearest neighbours are included.…”

Section: Introductionmentioning

confidence: 90%

“…The direct route to the density of states and other physical properties is through the Green function defined by (4) j'+j where q is the usual real infinitesimal. I n a crystalline solid G(jj0&) can be expanded in plane waves from within the first Brillouin zone, but this is not possible in the disordered case.…”

Section: Electrons In a Tightly Bound S-band -Close-packed Structuresmentioning

confidence: 99%

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A Quasi‐Polycrystalline Approximation for Electronic States in Liquid Transition Metals and Tetrahedrally Bonded Semiconductors

Brown

Fairbairn

Morgan

1979

Physica Status Solidi (b)

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A simple method, analogous t o the Thomas-Fermi approximation, is described for constructing approximations to electronic states in structurally disordered 'solids' when at least part of the Hamiltonian may be represented in terms of localised orbitals and when the range of interaction of the orbitals is comparable with short-range order present in the solid. A resistivity formula is also proposed for liquid transition metals. E s wird eine einfache Methode, die der Thomas-Fermi-Naherung analog ist, zur Konstruktion von Naherungen fur die Elektronenzustande in strukturell fehlgeordneten ,,Festkorpern" beschrieben, wenn mindestens ein Teil des Hamiltonoperators mit lokalisierten Orbitals dargestellt werden kann und wenn der Bereich der Wechselwirkung der Orbitals vergleichbar mit der Nahordnung im Festkorper ist. Eine Widerstandsformel fur flussige ffbergangsmetalle wird ebenfalls vorgeschlagen.

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Section: Introductionmentioning

confidence: 90%

Section: Electrons In a Tightly Bound S-band -Close-packed Structuresmentioning

confidence: 99%

A Quasi‐Polycrystalline Approximation for Electronic States in Liquid Transition Metals and Tetrahedrally Bonded Semiconductors

Brown

Fairbairn

Morgan

1979

Physica Status Solidi (b)

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“…Chnney et al [4] showed that including the exchange term in the atomic potential instead of calculating it by overlapping the electron densities of the atoms, i.e. add it in (1) instead of in (2) led to small changes in the band structure.…”

Section: ?'He Exchange Interaction Added I N the Atonaic Potetitialmentioning

confidence: 98%

“…Chaney et al [4] suggested including the exchange term in the atomic potential (1) instead of adding it in the crystal potential (2). This they called the overlapping atomic potential (OAP) approximation.…”

Section: Description Of Tho Nethodmentioning

confidence: 99%

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First Principles Calculation of the Energy Band Structure of Diamond

Persson

Jones

1982

Physica Status Solidi (b)

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A first principles calculation of the energy band structure of diamond is performed using a muffin tin potential constructed from atomic functions and including the parametrized exchange term due to Slater. The crystal wave functions are expanded in 2s and 2p like functions obtained by integrating the Schrodinger equation for a single atom with a potential equal to the muffin tin potential inside the muffin tin radius and a constant elsewhere. The method gives a good valence band but a poorer conduction band. Excludiiig three centre integrals, varying the parametcr in the exchange term and altering the electron configuration of the carbon atom does not appreciably change the band structure. Finally, including non muffin tin parts of the crystal potential improves the conduction band.Es wird eine Berechnung der Energiebandstruktur von Diamsnt von ,,first principles" aus mit einem ,,muffin-tin"-Potential aus Atomfunktionen und mit dem parametrisierten Anstauschterm nach Slater durchgefuhrt. Die Kristallwellenfunktionen werden nach 2s-und 2p-Funktionen entwickelt, die durch Integration der Schrodingergleichung fur ein einzelnes Atom mit einem ,,muffintin"-Potential innerhalb des ,,muffin-tin"-Radius und einer Konstante aunerhalb davon erhalten werden. Die Methode liefert ein gutes Valenzband jedoch ein schlechteres Leitungsband. Eliminierung von Dreizentrenintegralen, Variation der Parameter im Austauschterm und h d e r u n g der Elektronenkonfiguration der Kohlenstoffatome iindern die Bandstruktur nicht wesentlich. SchlieBlich l l B t sich durch Einbeziehung von nicht ,,muffin-tin"-Anteilen des Kristallpotentials das Leitungsband verbessern.

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Method for performing LCAO band structure calculations in crystalline solids: Application to rubidium

Obermayr

2000

Int. J. Quantum Chem.

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Application of the Method of Tight Binding to the Calculation of the Energy Band Structures of Diamond, Silicon, and Sodium Crystals

Cited by 115 publications

References 24 publications

A Quasi‐Polycrystalline Approximation for Electronic States in Liquid Transition Metals and Tetrahedrally Bonded Semiconductors

A Quasi‐Polycrystalline Approximation for Electronic States in Liquid Transition Metals and Tetrahedrally Bonded Semiconductors

First Principles Calculation of the Energy Band Structure of Diamond

Method for performing LCAO band structure calculations in crystalline solids: Application to rubidium

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