Linear Combination of Atomic Orbitals (LCAO)

A pencil-and-paper method for elucidating halide double perovskite band structures

Chemical Science ◽

10.1039/c9sc03219c ◽

2019 ◽

Vol 10 (48) ◽

pp. 11041-11053 ◽

Cited By ~ 1

Author(s):

Adam H. Slavney ◽

Bridget A. Connor ◽

Linn Leppert ◽

Hemamala I. Karunadasa

Keyword(s):

Linear Combination ◽

Electronic Structures ◽

Double Perovskite ◽

Band Structures ◽

Atomic Orbitals ◽

Pencil And Paper ◽

Paper Method

Explaining most known double perovskite electronic structures and predicting new ones using Linear Combination of Atomic Orbitals analysis.

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Linear Combination of Atomic Orbitals

The Chemist’s Electronic Book of Orbitals ◽

10.1007/978-3-662-13150-3_2 ◽

1999 ◽

pp. 5-22

Author(s):

Tim Clark ◽

Rainer Koch

Keyword(s):

Linear Combination ◽

Atomic Orbitals

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Si1−x−yGexCy alloy band structures by linear combination of atomic orbitals

Journal of Applied Physics ◽

10.1063/1.365220 ◽

1997 ◽

Vol 81 (10) ◽

pp. 6773-6780 ◽

Cited By ~ 28

Author(s):

B. A. Orner ◽

J. Kolodzey

Keyword(s):

Linear Combination ◽

Band Structures ◽

Atomic Orbitals

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Erratum: Application of a general self-consistency scheme in the linear combination of atomic orbitals formalism to the electronic and structural properties of Si and W

Physical Review B ◽

10.1103/physrevb.33.8791.2 ◽

1986 ◽

Vol 33 (12) ◽

pp. 8791-8791 ◽

Cited By ~ 9

Author(s):

C. T. Chan ◽

David Vanderbilt ◽

Steven G. Louie

Keyword(s):

Linear Combination ◽

Structural Properties ◽

Atomic Orbitals ◽

Electronic And Structural Properties ◽

Self Consistency

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New Approach to the Linear-Combination-of-Atomic-Orbitals Method for Cubic Crystals

Physical Review B ◽

10.1103/physrevb.3.4361 ◽

1971 ◽

Vol 3 (12) ◽

pp. 4361-4377 ◽

Cited By ~ 14

Author(s):

S. Olszewski

Keyword(s):

Linear Combination ◽

New Approach ◽

Cubic Crystals ◽

Atomic Orbitals

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Passivation of boron acceptor in diamond by atomic hydrogen: molecular-orbital linear-combination-of-atomic-orbitals simulation and experimental data

Diamond and Related Materials ◽

10.1016/0925-9635(93)90022-t ◽

1993 ◽

Vol 2 (12) ◽

pp. 1516-1518 ◽

Cited By ~ 9

Author(s):

A.G. Ulyashin ◽

R.B. Gelfand ◽

N.V. Shlopak ◽

A.M. Zaitsev ◽

A.V. Denisenko ◽

...

Keyword(s):

Experimental Data ◽

Linear Combination ◽

Molecular Orbital ◽

Atomic Hydrogen ◽

Atomic Orbitals ◽

Boron Acceptor

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Efficient electronic structure calculations for systems of one-dimensional periodicity with the restricted Hartree-Fock-linear combination of atomic orbitals method implemented in Fourier space

Theoretical Chemistry Accounts ◽

10.1007/s002140000151 ◽

2000 ◽

Vol 104 (5) ◽

pp. 350-357 ◽

Cited By ~ 19

Author(s):

I. Flamant ◽

J. G. Fripiat ◽

J. Delhalle ◽

Frank E. Harris

Keyword(s):

Electronic Structure ◽

Linear Combination ◽

Electronic Structure Calculations ◽

Fourier Space ◽

One Dimensional ◽

Atomic Orbitals ◽

Hartree Fock ◽

Structure Calculations

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Erratum: General expressions for reducing the Slater-Koster linear combination of atomic orbitals integrals to the two-center approximation

Physical Review B ◽

10.1103/physrevb.22.5015.3 ◽

1980 ◽

Vol 22 (10) ◽

pp. 5015-5016 ◽

Cited By ~ 1

Author(s):

R. R. Sharma

Keyword(s):

Linear Combination ◽

Atomic Orbitals

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Hydrogen adsorption on the ZnO $(1\bar{1}00)$ surface: ab initio hybrid density functional linear combination of atomic orbitals calculations

Physica Scripta ◽

10.1088/0031-8949/89/04/045801 ◽

2014 ◽

Vol 89 (4) ◽

pp. 045801 ◽

Cited By ~ 12

Author(s):

A B Usseinov ◽

E A Kotomin ◽

A T Akilbekov ◽

Yu F Zhukovskii ◽

J Purans

Keyword(s):

Ab Initio ◽

Linear Combination ◽

Density Functional ◽

Hydrogen Adsorption ◽

Atomic Orbitals ◽

Hybrid Density Functional

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A Self-Consistent Procedure for the Linear-Combination-of-Atomic-Orbitals Method: Application to LiF

Physical Review B ◽

10.1103/physrevb.5.684 ◽

1972 ◽

Vol 5 (2) ◽

pp. 684-697 ◽

Cited By ~ 33

Author(s):

D. M. Drost ◽

J. L. Fry

Keyword(s):

Linear Combination ◽

Atomic Orbitals ◽

Self Consistent

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