Ab initio derivation of the electronic structure properties across the Cu–Cu2O interface

2005 ◽  
Vol 50 (21) ◽  
pp. 4297-4307 ◽  
Author(s):  
Orlin L. Blajiev ◽  
Annick Hubin
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Structure Properties

Triangular graphene nanofragments: open-shell character and doping

2019 ◽  
Vol 21 (18) ◽  
pp. 9069-9076 ◽  
Author(s):  
María E. Sandoval-Salinas ◽  
Abel Carreras ◽  
David Casanova
Keyword(s):  
Electronic Structure ◽  
Quantum Chemistry ◽  
Ab Initio ◽  
Excited States ◽  
Open Shell ◽  
Quantum Chemistry Calculations ◽  
Structure Properties

In this work we study the intricacies of the electronic structure properties of triangular graphene nanofragments (TGNFs) in their ground and low-lying excited states by means ofab initioquantum chemistry calculations.

Electronic structure properties of new equiatomic CoCuMnZ (Z=In, Sn, Sb) quaternary Heusler alloys: An ab-initio study

2018 ◽  
Vol 748 ◽  
pp. 298-304 ◽  
Author(s):  
Aarti R. Chandra ◽  
Vishal Jain ◽  
N. Lakshmi ◽  
Vivek Kumar Jain ◽  
Kumavat Soni ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Heusler Alloys ◽  
Ab Initio Study ◽  
Quaternary Heusler Alloys ◽  
Structure Properties

scholarly journals Ab initio quantum-chemical computations of the absorption cross sections of HgX2 and HgXY (X, Y = Cl, Br, and I): molecules of interest in the Earth's atmosphere

2019 ◽  
Vol 21 (1) ◽  
pp. 455-467 ◽  
Author(s):  
Sebastian P. Sitkiewicz ◽  
Daniel Rivero ◽  
Josep M. Oliva-Enrich ◽  
Alfonso Saiz-Lopez ◽  
Daniel Roca-Sanjuán
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Cross Sections ◽  
Quantum Chemical ◽  
Electronic States ◽  
Absorption Cross ◽  
Spectrum Range ◽  
Mercury Halides ◽  
Quantum Chemical Computations ◽  
Structure Properties

The electronic-structure properties of the low-lying electronic states and the absorption cross sections of mercury halides have been determined within the UV-vis spectrum range (170 nm ≤ λphoton ≤ 600 nm).

scholarly journals DFT Study of Electronic Structure and Optical Properties of Kaolinite, Muscovite, and Montmorillonite

Crystals ◽  
2021 ◽  
Vol 11 (6) ◽  
pp. 618
Author(s):  
Layla Shafei ◽  
Puja Adhikari ◽  
Wai-Yim Ching
Keyword(s):  
Mechanical Properties ◽  
Optical Properties ◽  
Electronic Structure ◽  
Hydrogen Bonds ◽  
Clay Minerals ◽  
Clay Mineral ◽  
Bond Order ◽  
Deep Understanding ◽  
Pharmaceutical Applications ◽  
Structure Properties

Clay mineral materials have attracted attention due to their many properties and applications. The applications of clay minerals are closely linked to their structure and composition. In this paper, we studied the electronic structure properties of kaolinite, muscovite, and montmorillonite crystals, which are classified as clay minerals, by using DFT-based ab initio packages VASP and the OLCAO. The aim of this work is to have a deep understanding of clay mineral materials, including electronic structure, bond strength, mechanical properties, and optical properties. It is worth mentioning that understanding these properties may help continually result in new and innovative clay products in several applications, such as in pharmaceutical applications using kaolinite for their potential in cancer treatment, muscovite used as insulators in electrical appliances, and engineering applications that use montmorillonite as a sealant. In addition, our results show that the role played by hydrogen bonds in O-H bonds has an impact on the hydration in these crystals. Based on calculated total bond order density, it is concluded that kaolinite is slightly more cohesive than montmorillonite, which is consistent with the calculated mechanical properties.

Electronic structure and optical properties of CuWO4: An ab initio study

2012 ◽  
Vol 63 ◽  
pp. 163-167 ◽  
Author(s):  
M.V. Lalić ◽  
Z.S. Popović ◽  
F.R. Vukajlović
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Ab Initio ◽  
Ab Initio Study
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