Structural Properties of Cement Clinker Compound by First Principles Calculations

2012 ◽  
pp. 361-374
Keyword(s):  
Structural Properties ◽  
First Principles ◽  
Cement Clinker ◽  
First Principles Calculations

Structural properties of tetrahedrally coordinated crystals from first-principles calculations of pressure and total energies

1985 ◽  
Vol 31 (8) ◽  
pp. 5327-5334 ◽  
Author(s):  
C. O. Rodríguez ◽  
V. A. Kuz ◽  
E. L. Peltzer y Blancá ◽  
O. M. Cappannini
Keyword(s):  
Structural Properties ◽  
First Principles ◽  
First Principles Calculations ◽  
Total Energies

First-principles calculations of the thermodynamic and structural properties of strainedInxGa1−xNandAlxGa1−xNalloys

2000 ◽  
Vol 62 (4) ◽  
pp. 2475-2485 ◽  
Author(s):  
L. K. Teles ◽  
J. Furthmüller ◽  
L. M. R. Scolfaro ◽  
J. R. Leite ◽  
F. Bechstedt
Keyword(s):  
Structural Properties ◽  
First Principles ◽  
First Principles Calculations

First-Principles Calculations of Structural Properties of NaNbO3

2012 ◽  
Vol 427 (1) ◽  
pp. 98-104 ◽  
Author(s):  
R. Machado ◽  
M. Sepliarsky ◽  
M. G. Stachiotti
Keyword(s):  
Structural Properties ◽  
First Principles ◽  
First Principles Calculations

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.

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