Order-Nmethods in self-consistent density-functional calculations

1994 ◽  
Vol 50 (24) ◽  
pp. 17811-17819 ◽  
Author(s):  
W. Hierse ◽  
E. B. Stechel
Keyword(s):  
Density Functional Calculations ◽  
Density Functional ◽  
Self Consistent

scholarly journals Study of odd–even effects in physisorption and chemisorption of Ar, N2, O2 and NO on open shell Ag11–13+ clusters by means of self-consistent van der Waals density functional calculations

2019 ◽  
Vol 21 (45) ◽  
pp. 25158-25174
Author(s):  
Eva M. Fernández ◽  
Luis C. Balbás
Keyword(s):  
Small Molecules ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Van Der Waals ◽  
Open Shell ◽  
Self Consistent

Electronic and structural odd-even effects in the adsorption of small molecules on open shell silver cationic clusters have been rationalized.

Adhesion In NiAl-Cr From First Principles

1995 ◽  
Vol 409 ◽  
Author(s):  
James E. Raynolds ◽  
John R. Smith ◽  
David J. Srolovitz ◽  
G.-L. Zhao
Keyword(s):  
First Principles ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Interfacial Stress ◽  
Work Of Adhesion ◽  
Separation Curve ◽  
Self Consistent

AbstractWe have calculated the work of adhesion (i.e. energy for rigid fracture) and peak interfacial stress for NiAl, Cr, and NiAl–Cr using self-consistent density functional calculations to obtain the complete energy vs. separation curve for each system. Our calculations indicate that the work of adhesion is largest for Cr and smallest for NiAI while those for interfaces of NiAI with Cr are intermediate. We have also estimated that segregation processes could alter the work of adhesion for the AlNi/Cr interface by up to 20% since Al tends to segregate to the free NiAl surface while Ni tends to segregate to the AlNi/Cr interface.

Theoretical Study of Semiconductor Interfaces

1985 ◽  
Vol 63 ◽  
Author(s):  
Chris G. Van De Walle ◽  
Richard M. Martin
Keyword(s):  
Ab Initio ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Reasonable Agreement ◽  
Theoretical Study ◽  
Spin Orbit ◽  
Semiconductor Interfaces ◽  
Self Consistent ◽  
Experimental Values ◽  
Lattice Matched

ABSTRACTWe perform self-consistent density functional calculations on semiconductor heterojunctions, using ab initio nonlocal pseudopotentials, and derive valence band discontinuities for many different lattice matched interfaces. Spin-orbit effects are included a posteriori. A comparison is made with previous calculations, which used empirical pseudopotentials, and with other heterojunction theories. We find reasonable agreement with reported experimental values, and derive some important conclusions about the nature of the lineups.

Self-consistent density-functional calculations of the geometries, electronic structures, and magnetic moments of Ni-Al clusters

1999 ◽  
Vol 60 (3) ◽  
pp. 2020-2024 ◽  
Author(s):  
M. Calleja ◽  
C. Rey ◽  
M. M. G. Alemany ◽  
L. J. Gallego ◽  
P. Ordejón ◽  
...  
Keyword(s):  
Electronic Structures ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Magnetic Moments ◽  
Self Consistent

Density Functional Calculations of EPR Parameter g Tensors of Some Transition Metal Complexes

2011 ◽  
Vol 2 (2) ◽  
pp. 139-141
Author(s):  
Vinita Prajapati ◽  
◽  
P.L.Verma P.L.Verma ◽  
Dhirendra Prajapati ◽  
B.K.Gupta B.K.Gupta
Keyword(s):  
Transition Metal ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Density Functional Calculations ◽  
Density Functional
Sign in / Sign up

Export Citation Format

Share Document