Theory of Structural and Electronic Properties of Silicon Nitride and Carbon Nitride

1990 ◽  
Vol 193 ◽  
Author(s):  
Amy Y. Liu ◽  
Marvin L. Cohen
Keyword(s):  
Crystal Structure ◽  
Structural Properties ◽  
First Principles ◽  
Carbon Nitride ◽  
Wave Functions ◽  
Structural And Electronic Properties ◽  
Bonding Properties ◽  
Electronic Wave Functions ◽  
Experimental Values ◽  
Constituent Elements

ABSTRACTUsing a first principles pseudopotential total energy approach with a localized basis for the electronic wave functions, we have investigated the structural and bonding properties of β-Si3N4 and β-C3N4, which is a proposed structure for carbon nitride. The latter system is used as a prototype for studying the properties of possible covalent C-N solids. For β-Si3N4, calculated structural properties such as lattice constant and bulk modulus are in excellent agreement with experimental values. This gives support for the predicted properties of β-C3N4.β/C3N4 is found to be a good candidate for a new low-compressibility solid, with compressibility comparable to diamond. Despite similarities between β-Si3N4 and β-C3N4 in terms of crystal structure and valency of constituent elements, differences are found in their electronic bonding properties. A comparison of the bonding in β-Si3N4 and β-C3N4 with other first and second row semiconductors is useful for understanding trends in the structural properties of these materials.

scholarly journals Structural properties and strain engineering of a BeB2 monolayer from first-principles

RSC Advances ◽  
2017 ◽  
Vol 7 (61) ◽  
pp. 38410-38414 ◽  
Author(s):  
Fanhao Jia ◽  
Yuting Qi ◽  
Shunbo Hu ◽  
Tao Hu ◽  
Musen Li ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Structural Properties ◽  
First Principles ◽  
Structure Prediction ◽  
2D Materials ◽  
Strain Engineering ◽  
Strain Effect ◽  
Crystal Structure Prediction ◽  
First Principles Calculations

Using crystal structure prediction and first-principles calculations, we investigated new phases of BeB2 monolayers and discussed their structural, electronic and strain effect properties of such boron-based 2D materials.

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

RSC Advances ◽  
2016 ◽  
Vol 6 (49) ◽  
pp. 43191-43204 ◽  
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.

FIRST-PRINCIPLES STUDIES OF Cu CLUSTERS

1996 ◽  
Vol 03 (01) ◽  
pp. 287-291 ◽  
Author(s):  
C. MASSOBRIO ◽  
A. PASQUARELLO ◽  
R. CAR
Keyword(s):  
Shell Model ◽  
Electronic Properties ◽  
First Principles ◽  
Photoelectron Spectrum ◽  
Electronic States ◽  
Wave Functions ◽  
First Principles Calculations ◽  
Final State ◽  
Electronic Wave Functions ◽  
Equilibrium Geometries

Equilibrium geometries and electronic properties of neutral and anionic Cu n (n=2, 10) clusters are determined via first-principles calculations which treat s and d electrons on an equal footing. We find cluster shapes similar to those reported in the literature for Na n clusters, but the highly coordinated structures are energetically preferred. Electronic states with atomic s character are strongly hybridized with d states and located mostly at the band edges. Angular decomposition of the electronic wave functions shows that the predictions of the shell model are followed only approximately in Cu n clusters. Finally we interpret successfully the photoelectron spectrum of [Formula: see text] by accounting for final-state effects.

Properties of Liquid As: A First Principles Calculation

1988 ◽  
Vol 141 ◽  
Author(s):  
X.-P. Li ◽  
P.B. Allen ◽  
R. Car ◽  
M. Parrinello
Keyword(s):  
Quantum Theory ◽  
Electronic Properties ◽  
Coordination Number ◽  
First Principles ◽  
Density Functional ◽  
First Principles Calculation ◽  
Structural And Electronic Properties ◽  
Experimental Values

AbstractThe structural and electronic properties of liquid arsenic are calculated using density-functional quantum theory to calculate forces and trajectories of atoms. A semiconducting gap of 0.4 eV is found, and a coordination number of 2.8, close to the experimental values of 0.5 eV and 3. Our results support the existence of a Peierls-type distortion in liquid arsenic.

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