Bulk properties and electronic structure of SrTiO3, BaTiO3, PbTiO3 perovskites: an ab initio HF/DFT study

2004 ◽  
Vol 29 (2) ◽  
pp. 165-178 ◽  
Author(s):  
S Piskunov ◽  
E Heifets ◽  
R.I Eglitis ◽  
G Borstel
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Dft Study ◽  
Bulk Properties ◽  
Ab Initio Hf

scholarly journals CO adsorption on the GaPd(1̄1̄1̄) surface: a comparative DFT study using different functionals

2016 ◽  
Vol 18 (21) ◽  
pp. 14390-14400 ◽  
Author(s):  
S. Alarcón Villaseca ◽  
S. V. Levchenko ◽  
M. Armbrüster
Keyword(s):  
Electronic Structure ◽  
Intermetallic Compound ◽  
Ab Initio ◽  
Co Adsorption ◽  
Dft Study ◽  
Full Potential ◽  
Structure Approach

CO adsorption on the polar (1̄1̄1̄) surface of the intermetallic compound GaPd is examined withinab initiomethods using an all-electron full-potential electronic structure approach.

Electronic Structure and Chemical Bonding in the OTi–N2Complexes: A Systematic ab Initio and DFT Study

2013 ◽  
Vol 117 (21) ◽  
pp. 4462-4471 ◽  
Author(s):  
Asma Marzouk ◽  
Bruno Madebène ◽  
M. Esmaïl Alikhani
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Chemical Bonding ◽  
Dft Study ◽  
Ab Initio And Dft

Second hyperpolarisability of furan homologues C4H4X (X=O, S, Se, Te): ab initio HF and DFT study

2000 ◽  
Vol 332 (1-2) ◽  
pp. 175-180 ◽  
Author(s):  
Salvatore Millefiori ◽  
Andrea Alparone
Keyword(s):  
Ab Initio ◽  
Dft Study ◽  
Ab Initio Hf
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