Plane-wave-basis pseudopotential calculations of the surface relaxations of Ti(0001) and Zr(0001)

1997 ◽  
Vol 56 (15) ◽  
pp. 9282-9285 ◽  
Author(s):  
Jun-Hyung Cho ◽  
Kiyoyuki Terakura
Keyword(s):  
Plane Wave ◽  
Pseudopotential Calculations

ELASTIC AND ELECTRONIC PROPERTIES OF Hf2SnC AND Hf2SnN

2009 ◽  
Vol 23 (26) ◽  
pp. 5155-5161 ◽  
Author(s):  
A. ROUMILI ◽  
Y. MEDKOUR ◽  
D. MAOUCH
Keyword(s):  
Plane Wave ◽  
Density Distribution ◽  
Charge Density ◽  
Electronic Properties ◽  
Generalized Gradient ◽  
Charge Density Distribution ◽  
Generalized Gradient Approximation ◽  
Equilibrium Volume ◽  
Pseudopotential Calculations ◽  
Experimental Values

Using plane wave pseudopotential calculations and the generalized gradient approximation, we have studied the structural, elastic, and electronic properties of Hf 2 SnC and Hf 2 SnN . Lattice parameters and equilibrium volume are in satisfactory agreement with the experimental values. Electronic properties show a metallic character of both compounds. Bonds are originally made from hybridized Hf d– C p (or N p) states, and Hf d– Sn p states, confirmed by strong coupling between Hf–C (or N), and Hf–Sn bonding from the charge density distribution.

A new perspective on the process of intrinsic point defects in α-Al2O3

2015 ◽  
Vol 17 (43) ◽  
pp. 29134-29141 ◽  
Author(s):  
Xin Xiang ◽  
Guikai Zhang ◽  
Xiaolin Wang ◽  
Tao Tang ◽  
Yan Shi
Keyword(s):  
Plane Wave ◽  
Point Defects ◽  
First Principles ◽  
Intrinsic Point Defects ◽  
Pseudopotential Calculations ◽  
Charge States ◽  
New Perspective ◽  
Α Al2o3

First-principles plane-wave pseudopotential calculations have been performed to study the charge states and energetics of intrinsic point defects as vacancies, interstitials and antisite atoms in α-Al2O3, and thus a new perspective on the process of intrinsic point defects has been proposed.

X-ray Absorption Near-edge and Pre-edge Structure: The Contributions of ab initio Plane-wave Pseudopotential Calculations and of Multiplet Theory

2004 ◽  
Vol 10 (S02) ◽  
pp. 90-91
Author(s):  
Delphine Cabaret ◽  
Emilie Gaudry ◽  
Francesco Mauri ◽  
Marie-Anne Arrio ◽  
Christian Brouder ◽  
...  
Keyword(s):  
Plane Wave ◽  
Ab Initio ◽  
Edge Structure ◽  
X Ray ◽  
Pseudopotential Calculations ◽  
X Ray Absorption

Extended abstract of a paper presented at Microscopy and Microanalysis 2004 in Savannah, Georgia, USA, August 1–5, 2004.

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