Ferromagnetism in Mg-doped AlN from ab initio study

2006 ◽  
Vol 89 (14) ◽  
pp. 142501 ◽  
Author(s):  
R. Q. Wu ◽  
G. W. Peng ◽  
L. Liu ◽  
Y. P. Feng ◽  
Z. G. Huang ◽  
...  
Keyword(s):  
Ab Initio ◽  
Ab Initio Study ◽  
Mg Doped

Synthesis and magnetic properties of Mg doped SnO2 thin films: experimental and Ab-initio study

2017 ◽  
Vol 49 (4) ◽  
Author(s):  
M. Rouchdi ◽  
E. Salmani ◽  
A. El hat ◽  
C. Nassiri ◽  
N. Hassanain ◽  
...  
Keyword(s):  
Thin Films ◽  
Magnetic Properties ◽  
Ab Initio ◽  
Ab Initio Study ◽  
Sno2 Thin Films ◽  
Mg Doped

An ab initio study of Cu-based delafossites as an alternative to nickel oxide in photocathodes: effects of Mg-doping and surface electronic features

2018 ◽  
Vol 20 (20) ◽  
pp. 14082-14089 ◽  
Author(s):  
Eduardo Schiavo ◽  
Camille Latouche ◽  
Vincenzo Barone ◽  
Orlando Crescenzi ◽  
Ana B. Muñoz-García ◽  
...  
Keyword(s):  
Nickel Oxide ◽  
Ab Initio ◽  
Ab Initio Study ◽  
Promising Alternative ◽  
Surface Features ◽  
Mg Doping ◽  
Delafossite Oxides ◽  
Mg Doped

Mg-doped Cu-based delafossite oxides are investigated: the effects of dopants and surface features highlight CuGaO2 as a promising alternative to NiO in p-DSSC.

scholarly journals Synthesis and characteristics of Mg doped ZnO thin films: Experimental and ab-initio study

2017 ◽  
Vol 7 ◽  
pp. 620-627 ◽  
Author(s):  
M. Rouchdi ◽  
E. Salmani ◽  
B. Fares ◽  
N. Hassanain ◽  
A. Mzerd
Keyword(s):  
Thin Films ◽  
Ab Initio ◽  
Zno Thin Films ◽  
Ab Initio Study ◽  
Doped Zno ◽  
Mg Doped

scholarly journals Ab-initio study of Mg-doped InN(0001) surface

AIP Advances ◽  
2013 ◽  
Vol 3 (1) ◽  
pp. 012102 ◽  
Author(s):  
A. Belabbes ◽  
J. Furthmüller ◽  
F. Bechstedt
Keyword(s):  
Ab Initio ◽  
Ab Initio Study ◽  
Mg Doped

An ab initio study of Se-reacted GaAs(0 0 1) surfaces

1998 ◽  
Vol 184-185 (1-2) ◽  
pp. 80-84 ◽  
Author(s):  
W Faschinger
Keyword(s):  
Ab Initio ◽  
Ab Initio Study

Carrier Transport in 2-D Materials: an Ab Initio Study

2019 ◽  
Author(s):  
Mathieu Luisier ◽  
Aron Szabo ◽  
Cedric Klinkert ◽  
Christian Stieger ◽  
Martin Rau ◽  
...  
Keyword(s):  
Ab Initio ◽  
Carrier Transport ◽  
Ab Initio Study

Ion solvation by dipolar aprotic solvents. An ab initio study

1987 ◽  
Vol 52 (1) ◽  
pp. 6-13 ◽  
Author(s):  
Petr Kyselka ◽  
Zdeněk Havlas ◽  
Ivo Sláma
Keyword(s):  
Ab Initio ◽  
Geometry Optimization ◽  
Molecular Structures ◽  
Dimethyl Sulphoxide ◽  
Ion Solvation ◽  
Interaction Energies ◽  
Ab Initio Study ◽  
Solvation Energies ◽  
Dipolar Aprotic Solvents ◽  
Complete Geometry Optimization

The paper deals with the solvation of Li+, Be2+, Na+, Mg2+, and Al3+ ions in dimethyl sulphoxide, dimethylformamide, acetonitrile, and water. The ab initio quantum chemical method was used to calculate the solvation energies, molecular structures, and charge distributions for the complexes water···ion, acetonitrile···ion, dimethyl sulphoxide···ion, and dimethylformamide···ion. The interaction energies were corrected for the superposition error. Complete geometry optimization was performed for the complex water···ion. Some generalizations are made on the basis of the results obtained.

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