Validity of the frozen-core approximation and pseudopotential theory for cohesive energy calculations

1980 ◽  
Vol 21 (6) ◽  
pp. 2222-2228 ◽  
Author(s):  
U. von Barth ◽  
C. D. Gelatt
Keyword(s):  
Cohesive Energy ◽  
Pseudopotential Theory ◽  
Energy Calculations ◽  
Core Approximation

True space group of spinel-type chromium oxides and sulfides, and ternary lithium chlorides – band structure calculations

2000 ◽  
Vol 215 (9) ◽  
Author(s):  
Heinz Dieter Lutz ◽  
M. Partik ◽  
M. Saßmannshausen
Keyword(s):  
Band Structure ◽  
Cohesive Energy ◽  
Chromium Oxides ◽  
Spinel Type ◽  
Energy Calculations ◽  
Space Group ◽  
Band Structure Calculations ◽  
Extended Hückel ◽  
Vanadium Chloride ◽  
Structure Calculations

The results of band structure (extended Hückel procedure) and cohesive energy calculations of spinel-type chromium oxides and sulfides, and of lithium vanadium chloride were presented. They confirm that the D

Evaluation from First Principles the Structural Stability of Mg Containing Different Amounts of Al Atoms under High Pressure

2013 ◽  
Vol 391 ◽  
pp. 56-60
Author(s):  
Qiu Xiang Liu ◽  
Rui Jun Zhang ◽  
De Ping Lu ◽  
Andrej Atrens
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
Structural Stability ◽  
First Principles ◽  
Cohesive Energy ◽  
Structural Phase ◽  
Energy Calculations ◽  
Transition Pressure ◽  
Al Content ◽  
Phase Transition Pressure

The structural stability and phase transition of magnesium (Mg) containing different amounts of Al under high pressure was studied by means of first-principles total energy calculations. The cohesive energy calculations showed that the hcp and bcc structures of Mg-4.17 at%Al and Mg-8.33 at%Al were of the strong structural stability. The enthalpy for hcp and bcc structures of Mg was dependent upon the Al content. With increasing Al content from 0 to 8.33 at%, the enthalpy for hcp and bcc structures increased monotonously. Based on the enthalpy differences of the hcp and bcc structures under different pressures, the phase transition pressure under which the hcpbcc structural phase transition may take place for pure Mg, Mg-4.17 at%Al and Mg-8.33 at%Al was 60 GPa, 70 GPa and 85 GPa, respectively, indicating that with the increasing Al content, the phase transition pressure became higher and the hcpbcc transition was more difficult.

The annealed (0001) α-alumina surface and its influence on thin-film growth

1995 ◽  
Vol 53 ◽  
pp. 336-337
Author(s):  
Michael W. Bench ◽  
Paul G. Kotula ◽  
C. Barry Carter
Keyword(s):  
Electron Microscopy ◽  
Surface Energy ◽  
Film Growth ◽  
Thin Film Growth ◽  
Energy Calculations ◽  
Transmission Electron ◽  
Reflection Electron Microscopy ◽  
Low Energy Electron ◽  
Surface Nature

The growth of semiconductors, superconductors, metals, and other insulators has been investigated using alumina substrates in a variety of orientations. The surface state of the alumina (for example surface reconstruction and step nature) can be expected to affect the growth nature and quality of the epilayers. As such, the surface nature has been studied using a number of techniques including low energy electron diffraction (LEED), reflection electron microscopy (REM), transmission electron microscopy (TEM), molecular dynamics computer simulations, and also by theoretical surface energy calculations. In the (0001) orientation, the bulk alumina lattice can be thought of as a layered structure with A1-A1-O stacking. This gives three possible terminations of the bulk alumina lattice, with theoretical surface energy calculations suggesting that termination should occur between the Al layers. Thus, the lattice often has been described as being made up of layers of (Al-O-Al) unit stacking sequences. There is a 180° rotation in the surface symmetry of successive layers and a total of six layers are required to form the alumina unit cell.

CO2 and CO monolayers on MgO(100) : LEED experiments and potential energy calculations

1994 ◽  
Vol 4 (6) ◽  
pp. 905-920 ◽  
Author(s):  
V. Panella ◽  
J. Suzanne ◽  
P. N. M. Hoang ◽  
C. Girardet
Keyword(s):  
Potential Energy ◽  
Energy Calculations ◽  
Potential Energy Calculations

POTENTIAL ENERGY CALCULATIONS ON POLYACETYLENE

1983 ◽  
Vol 44 (C3) ◽  
pp. C3-447-C3-450
Author(s):  
E. Cernia ◽  
L. D'Ilario ◽  
G. Nencini
Keyword(s):  
Potential Energy ◽  
Energy Calculations ◽  
Potential Energy Calculations
Sign in / Sign up

Export Citation Format

Share Document