Electronic structure of some heteronuclear diatomic molecules in the local spin density approximation

S. Dhar; A. Ziegler; D. G. Kanhere; J. Callaway

doi:10.1063/1.448514

Electronic structure of some heteronuclear diatomic molecules in the local spin density approximation

The Journal of Chemical Physics ◽

10.1063/1.448514 ◽

1985 ◽

Vol 82 (2) ◽

pp. 868-872 ◽

Cited By ~ 8

Author(s):

S. Dhar ◽

A. Ziegler ◽

D. G. Kanhere ◽

J. Callaway

Keyword(s):

Electronic Structure ◽

Spin Density ◽

Diatomic Molecules ◽

Local Spin Density Approximation ◽

Density Approximation ◽

Local Spin

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Ground state calculation of the electronic structure and magnetic properties of Co2VAl: a local spin density approximation with exchange correlation potential study

Physica Scripta ◽

10.1088/0031-8949/86/04/045702 ◽

2012 ◽

Vol 86 (4) ◽

pp. 045702 ◽

Cited By ~ 13

Author(s):

D P Rai ◽

Sandeep ◽

A Shankar ◽

M P Ghimire ◽

R K Thapa

Keyword(s):

Magnetic Properties ◽

Electronic Structure ◽

Spin Density ◽

Ground State ◽

Local Spin Density Approximation ◽

Density Approximation ◽

Exchange Correlation ◽

Local Spin ◽

Exchange Correlation Potential ◽

Correlation Potential

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Electronic structure of cerium in the self-interaction corrected local spin density approximation

Physical Review Letters ◽

10.1103/physrevlett.72.1248 ◽

1994 ◽

Vol 72 (8) ◽

pp. 1248-1251 ◽

Cited By ~ 112

Author(s):

A. Svane

Keyword(s):

Electronic Structure ◽

Spin Density ◽

The Self ◽

Local Spin Density Approximation ◽

Density Approximation ◽

Local Spin

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Electronic structure of theFe2molecule in the local-spin-density approximation

Physical Review A ◽

10.1103/physreva.38.1111 ◽

1988 ◽

Vol 38 (3) ◽

pp. 1111-1119 ◽

Cited By ~ 22

Author(s):

S. Dhar ◽

N. R. Kestner

Keyword(s):

Electronic Structure ◽

Spin Density ◽

Local Spin Density Approximation ◽

Density Approximation ◽

Local Spin

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Bonding in the first-row diatomic molecules within the local spin-density approximation

Physical Review B ◽

10.1103/physrevb.26.1781 ◽

1982 ◽

Vol 26 (4) ◽

pp. 1781-1790 ◽

Cited By ~ 108

Author(s):

G. S. Painter ◽

F. W. Averill

Keyword(s):

Spin Density ◽

Diatomic Molecules ◽

Local Spin Density Approximation ◽

Density Approximation ◽

Local Spin

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Electronic structure ofPrBa2Cu3O7: A local-spin-density approximation with on-site Coulomb interaction

Physical Review B ◽

10.1103/physrevb.52.10468 ◽

1995 ◽

Vol 52 (14) ◽

pp. 10468-10473 ◽

Cited By ~ 18

Author(s):

M. Biagini ◽

C. Calandra ◽

Stefano Ossicini

Keyword(s):

Electronic Structure ◽

Spin Density ◽

Coulomb Interaction ◽

Local Spin Density Approximation ◽

Density Approximation ◽

Local Spin

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Electronic structure and x-ray magnetic circular dichroism of gadolinium beyond the local spin density approximation

Physical Review B ◽

10.1103/physrevb.75.094428 ◽

2007 ◽

Vol 75 (9) ◽

Cited By ~ 18

Author(s):

Samir Abdelouahed ◽

N. Baadji ◽

M. Alouani

Keyword(s):

Electronic Structure ◽

Circular Dichroism ◽

Spin Density ◽

Magnetic Circular Dichroism ◽

Local Spin Density Approximation ◽

Density Approximation ◽

X Ray ◽

Local Spin ◽

Circular Dichroïsm

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Electronic structure ofLa2CuO4andYBa2Cu3O6: A local-spin-density approximation with on-site Coulomb-Ucorrelation calculations

Physical Review B ◽

10.1103/physrevb.49.12159 ◽

1994 ◽

Vol 49 (17) ◽

pp. 12159-12164 ◽

Cited By ~ 18

Author(s):

Pan Wei ◽

Zheng Qing Qi

Keyword(s):

Electronic Structure ◽

Spin Density ◽

Local Spin Density Approximation ◽

Density Approximation ◽

Local Spin

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Electronic structure of PrBa2Cu3O7 and YBa2Cu3O7: A local spin density approximation with the on-site Coulomb interaction study

Journal of Applied Physics ◽

10.1063/1.370474 ◽

1999 ◽

Vol 85 (8) ◽

pp. 4765-4767 ◽

Cited By ~ 10

Author(s):

M. C. Qian ◽

W. Y. Hu ◽

Q. Q. Zheng ◽

H. Q. Lin

Keyword(s):

Electronic Structure ◽

Spin Density ◽

Coulomb Interaction ◽

Local Spin Density Approximation ◽

Density Approximation ◽

Interaction Study ◽

Local Spin

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Electronic structure ofBaIrO3: A first-principles study using the local spin density approximation

Physical Review B ◽

10.1103/physrevb.73.115119 ◽

2006 ◽

Vol 73 (11) ◽

Cited By ~ 24

Author(s):

Kalobaran Maiti

Keyword(s):

Electronic Structure ◽

Spin Density ◽

First Principles ◽

Local Spin Density Approximation ◽

Density Approximation ◽

Local Spin ◽

First Principles Study

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Elimination of local-spin-density-approximation errors from electronic-structure calculations of Gd

Physical Review B ◽

10.1103/physrevb.50.1363 ◽

1994 ◽

Vol 50 (3) ◽

pp. 1363-1368 ◽

Cited By ~ 21

Author(s):

D. M. Bylander ◽

Leonard Kleinman

Keyword(s):

Electronic Structure ◽

Spin Density ◽

Electronic Structure Calculations ◽

Local Spin Density Approximation ◽

Density Approximation ◽

Local Spin ◽

Approximation Errors ◽

Structure Calculations

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