First-principles investigations of the electronic, optical and chemical bonding properties of SnO2

We have performed ab-initio total energy calculations using the plane-wave ultrasoft pseudopotential technique based on the first-principles density-functional theory (DFT) to study structural parameters, electronic structure, chemical bonding and optical properties of orthorhombic Li2BeSiO4. The calculated lattice parameters are in agreement with experimental data. The band structure shows a direct band gap. From the DOS analysis, charge densities and population analysis, electronic and chemical bonding properties have been studied. Furthermore, in order to understand the mechanism of optical transitions of orthorhombic Li2BeSiO4, the complex dielectric functions are calculated and analysed.

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Phonon optics, thermal expansion tensor, thermodynamic and chemical bonding properties of Al4SiC4 and Al4Si2C5: a first-principles study

RSC Advances ◽

10.1039/c6ra05749g ◽

2016 ◽

Vol 6 (49) ◽

pp. 43191-43204 ◽

Cited By ~ 9

Author(s):

Y. F. Li ◽

B. Xiao ◽

L. Sun ◽

Y. M. Gao ◽

Y. H. Cheng

Keyword(s):

Crystal Structure ◽

Thermal Expansion ◽

Chemical Bonding ◽

First Principles ◽

Phonon Mode ◽

Side View ◽

Negative Mode ◽

Thermal Expansion Tensor ◽

Bonding Properties ◽

Grüneisen Constant

The creation of stacking fault in Al4SiC4 crystal structure due to a phonon mode (E1, 139.7 cm−1, Raman active) at Γ-point with negative mode-Grüneisen constant (−0.28). (a) 3-D side-view; (b) 2-D side view.

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YNi and its hydrides: Phase stabilities, electronic structures and chemical bonding properties from first principles

Chemical Physics ◽

10.1016/j.chemphys.2010.08.022 ◽

2010 ◽

Vol 377 (1-3) ◽

pp. 109-114 ◽

Cited By ~ 4

Author(s):

S.F. Matar ◽

M. Nakhl ◽

A.F. Al Alam ◽

N. Ouaini ◽

B. Chevalier

Keyword(s):

Chemical Bonding ◽

First Principles ◽

Electronic Structures ◽

Bonding Properties

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Structural, elastic, electronic and chemical bonding properties of AB (A=Sc,Y,La;B=N,P,As,Sb,Bi) from first principles

Computational Materials Science ◽

10.1016/j.commatsci.2013.06.015 ◽

2013 ◽

Vol 79 ◽

pp. 239-246 ◽

Cited By ~ 19

Author(s):

M. Shoaib ◽

G. Murtaza ◽

R. Khenata ◽

M. Farooq ◽

Roshan Ali

Keyword(s):

Chemical Bonding ◽

First Principles ◽

Bonding Properties

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Uranium(iv) cyclobutadienyl sandwich compounds: synthesis, structure and chemical bonding

Chemical Communications ◽

10.1039/c9cc09018e ◽

2020 ◽

Vol 56 (6) ◽

pp. 944-947 ◽

Cited By ~ 7

Author(s):

Nikolaos Tsoureas ◽

Akseli Mansikkamäki ◽

Richard A. Layfield

Keyword(s):

Chemical Bonding ◽

Molecular Structures ◽

Sandwich Complexes ◽

Sandwich Complex ◽

Sandwich Compounds ◽

Bonding Properties ◽

Half Sandwich

The synthesis, molecular structures and bonding properties of two uranium(iv) cyclobutadienyl half-sandwich complexes and a doubly activated cyclobutadienyl sandwich complex are described.

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