scholarly journals Ab initio study of the lattice thermal conductivity of Cu2O using the generalized gradient approximation and hybrid density functional methods

2017 ◽  
Vol 96 (1) ◽  
Author(s):  
J. Linnera ◽  
A. J. Karttunen
Keyword(s):  
Thermal Conductivity ◽  
Ab Initio ◽  
Density Functional ◽  
Lattice Thermal Conductivity ◽  
Ab Initio Study ◽  
Generalized Gradient ◽  
Generalized Gradient Approximation ◽  
Density Functional Methods ◽  
Functional Methods ◽  
Hybrid Density Functional

scholarly journals An ab initio study of TiC: A comparison of different levels of theory including density functional methods

1996 ◽  
Vol 104 (17) ◽  
pp. 6628-6630 ◽  
Author(s):  
Michael D. Hack ◽  
Robert G. A. R. Maclagan ◽  
Gustavo E. Scuseria ◽  
Mark S. Gordon
Keyword(s):  
Ab Initio ◽  
Density Functional ◽  
Ab Initio Study ◽  
Density Functional Methods ◽  
Functional Methods ◽  
Different Levels

Effect of Chromium and Vanadium on Nanolayered Ternary Carbides: AB Initio Study

2009 ◽  
Vol 609 ◽  
pp. 239-242
Author(s):  
A.E. Merad ◽  
M.B. Kanoun
Keyword(s):  
Electronic Structure ◽  
Total Energy ◽  
Ab Initio ◽  
Structural Parameters ◽  
Ab Initio Study ◽  
Generalized Gradient ◽  
Generalized Gradient Approximation ◽  
Full Relaxation ◽  
Relaxation Procedure ◽  
Ternary Carbides

The Cr2AlC and V2AlC nanolayered ternary carbides are studied by performing APW-lo ab initio total energy calculations within the recent Wu-Cohen generalized gradient approximation GGA. Using full relaxation procedure of the volume and the atomic positions we obtained the structural parameters and electronic structure of the optimization hexagonal. Results were compared with the experimental ones. Interesting features are deduced. In fact, we have shown why these materials are conductors.

Doping the permanent magnet CeFe11Ti with Co and Ni using ab-initio density functional methods

2021 ◽  
pp. 413241
Author(s):  
A. Dasmahapatra ◽  
R. Martinez-Casado ◽  
C. Romero-Muñiz ◽  
M.F. Sgroi ◽  
A.M. Ferrari ◽  
...  
Keyword(s):  
Ab Initio ◽  
Permanent Magnet ◽  
Density Functional ◽  
Density Functional Methods ◽  
Functional Methods

scholarly journals The vacuum ultraviolet spectrum of cyclohepta-1, 3, 5-triene: Analysis of the singlet and triplet excited states by ab initio and density functional methods

2020 ◽  
Vol 153 (5) ◽  
pp. 054301
Author(s):  
Michael H. Palmer ◽  
Søren Vrønning Hoffmann ◽  
Nykola C. Jones ◽  
Marcello Coreno ◽  
Monica de Simone ◽  
...  
Keyword(s):  
Ab Initio ◽  
Excited States ◽  
Density Functional ◽  
Vacuum Ultraviolet ◽  
Ultraviolet Spectrum ◽  
Density Functional Methods ◽  
Functional Methods ◽  
Triplet Excited States
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