Electronic structure, equation of state, and lattice dynamics of low-pressure Ge polymorphs

2012 ◽  
Vol 86 (5) ◽  
Author(s):  
Brad D. Malone ◽  
Marvin L. Cohen
Keyword(s):  
Electronic Structure ◽  
Equation Of State ◽  
Lattice Dynamics ◽  
Low Pressure ◽  
Structure Equation

Electronic structure and lattice dynamics of CaPd3B studied by first-principles methods

2006 ◽  
Vol 356 (3) ◽  
pp. 251-254 ◽  
Author(s):  
Denis Music ◽  
Rajeev Ahuja ◽  
Jochen M. Schneider
Keyword(s):  
Electronic Structure ◽  
First Principles ◽  
Lattice Dynamics

In situ XPS analysis of the electronic structure of silicon and titanium thin films exposed to low-pressure inductively-coupled RF plasma

2021 ◽  
Vol 542 ◽  
pp. 148684
Author(s):  
Jordi Fraxedas ◽  
Max Schütte ◽  
Guillaume Sauthier ◽  
Massimo Tallarida ◽  
Salvador Ferrer ◽  
...  
Keyword(s):  
Thin Films ◽  
Electronic Structure ◽  
Low Pressure ◽  
Rf Plasma ◽  
Xps Analysis ◽  
Inductively Coupled ◽  
In Situ Xps ◽  
Titanium Thin Films

Electronic structure and equation of state of PdO2 from ab initio

2011 ◽  
Vol 508 (4-6) ◽  
pp. 215-218 ◽  
Author(s):  
Samir F. Matar ◽  
Gérard Demazeau ◽  
Manfred H. Möller ◽  
Rainer Pöttgen
Keyword(s):  
Electronic Structure ◽  
Equation Of State ◽  
Ab Initio

scholarly journals Relativistic Effects on the Equation-of-State of the Light Actinides

2005 ◽  
Vol 893 ◽  
Author(s):  
Alexander Landa ◽  
Per Söderlind
Keyword(s):  
Electronic Structure ◽  
Equation Of State ◽  
Density Functional ◽  
Relativistic Effects ◽  
Model Systems ◽  
Face Centered Cubic ◽  
Electronic Structure Methods ◽  
The Face ◽  
Face Centered ◽  
Structure Calculations

AbstractThe effect of the relativistic spin-orbit (SO)interaction on the bonding in the early actinides has been investigated by means of electronic-structure calculations. Specifically, the equation of state (EOS) for the face-centered cubic (fcc) model systems of these metals has been calculated from the first-principles density-functional (DFT) theory. Traditionally, the SO interaction in electronic-structure methods is implemented as a perturbation to the Hamiltonian that is solved for basis functions that explicitly do not depend on SO coupling. Here this approximation is shown to compare well with the fully relativistic Dirac treatment. It is further shown that SO coupling has a gradually increasing effect on the EOS as one proceeds through the actinides and the effect is diminished as density increases.

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