Ab Initio Study of Molecular and Electronic Structures of Early Transition Metal Trihydrides MH3(M = Sc, Ti, V, Fe)

2000 ◽  
Vol 104 (7) ◽  
pp. 1597-1601 ◽  
Author(s):  
Nikolai B. Balabanov ◽  
James E. Boggs
Keyword(s):  
Transition Metal ◽  
Ab Initio ◽  
Electronic Structures ◽  
Ab Initio Study ◽  
Early Transition Metal ◽  
Early Transition

Electronic structures and magnetism of transition metal doped BiAlO3: An ab initio study

2014 ◽  
Vol 451 ◽  
pp. 76-79 ◽  
Author(s):  
Chong Han ◽  
Feng Hu ◽  
Baiping Han ◽  
Fanjie Kong
Keyword(s):  
Transition Metal ◽  
Ab Initio ◽  
Electronic Structures ◽  
Ab Initio Study ◽  
Metal Doped

scholarly journals How bulk and surface properties of Ti4SiC3, V4SiC3, Nb4SiC3 and Zr4SiC3 tune reactivity: A computational study

2021 ◽  
Author(s):  
Matthew Quesne ◽  
C. Richard A. Catlow ◽  
Nora Henriette De Leeuw
Keyword(s):  
Carbon Dioxide ◽  
Transition Metal ◽  
Surface Properties ◽  
In Silico ◽  
Computational Study ◽  
Max Phase ◽  
Early Transition Metal ◽  
Silicon Carbides ◽  
Carbon Dioxide Hydrogenation ◽  
Early Transition

We present several in silico insights into the MAX-phase of early transition metal silicon carbides and explore how these affect carbon dioxide hydrogenation. Periodic desity functional methodology is applied to...

scholarly journals Compositional Phase Change of Early Transition Metal Diselenide (VSe 2 and TiSe 2 ) Ultrathin Films by Postgrowth Annealing

2020 ◽  
Vol 7 (15) ◽  
pp. 2000497
Author(s):  
Manuel Bonilla ◽  
Sadhu Kolekar ◽  
Jiangfeng Li ◽  
Yan Xin ◽  
Paula Mariel Coelho ◽  
...  
Keyword(s):  
Transition Metal ◽  
Phase Change ◽  
Ultrathin Films ◽  
Early Transition Metal ◽  
Postgrowth Annealing ◽  
Early Transition
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