Surface stability of potassium nitrate (KNO3) from density functional theory

2010 ◽  
Vol 50 (2) ◽  
pp. 356-362 ◽  
Author(s):  
O.M. Løvvik ◽  
T.L. Jensen ◽  
J.F. Moxnes ◽  
O. Swang ◽  
E. Unneberg
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Potassium Nitrate ◽  
Functional Theory ◽  
Surface Stability

scholarly journals Crystal Structures, Surface Stability, and Water Adsorption Energies of La-Bastnäsite via Density Functional Theory and Experimental Studies

2016 ◽  
Vol 120 (30) ◽  
pp. 16767-16781 ◽  
Author(s):  
Sriram Goverapet Srinivasan ◽  
Radha Shivaramaiah ◽  
Paul R. C. Kent ◽  
Andrew G. Stack ◽  
Alexandra Navrotsky ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Crystal Structures ◽  
Density Functional ◽  
Water Adsorption ◽  
Experimental Studies ◽  
Functional Theory ◽  
Surface Stability ◽  
Adsorption Energies

Surface Stability of NiTi Alloy: A Density-Functional Theory Study

2016 ◽  
Vol 850 ◽  
pp. 259-265
Author(s):  
Yong Cheng Li ◽  
Fu He Wang ◽  
Jia Xiang Shang
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Entire Range ◽  
Density Functional ◽  
Chemical Potential ◽  
Niti Alloy ◽  
First Principles Calculations ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Surface Stability

The low-index (001), (111) and (110) surfaces of austenitic NiTi were investigated by the use of first principles calculations. The calculated results showed that the non-polar NiTi (110) surface was the most stable under most of the Ti chemical potential. The polar Ni terminated NiTi (001) surface was the most stable under Ni-rich conditions. The Ni-terminated surfaces were more stable than their corresponding Ti-terminated surfaces in the entire range of Ti chemical potential. The surface interlayer relaxations of the Ni-terminated surfaces were much larger than those of the corresponding Ti-terminated surfaces. The Ti atoms in the surface layer of the non-polar NiTi (110) surface were more outward than Ni atoms.

Doping effects on the geometric and electronic structure of tin clusters

2019 ◽  
Vol 21 (44) ◽  
pp. 24478-24488 ◽  
Author(s):  
Martin Gleditzsch ◽  
Marc Jäger ◽  
Lukáš F. Pašteka ◽  
Armin Shayeghi ◽  
Rolf Schäfer
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Beam Deflection ◽  
Functional Theory ◽  
Doping Effects ◽  
Depth Analysis ◽  
Trajectory Simulations

In depth analysis of doping effects on the geometric and electronic structure of tin clusters via electric beam deflection, numerical trajectory simulations and density functional theory.

What correlation effects are covered by density functional theory?

2000 ◽  
Vol 98 (20) ◽  
pp. 1639-1658 ◽  
Author(s):  
Yuan He, Jurgen Grafenstein, Elfi Kraka,
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Correlation Effects ◽  
Functional Theory
Sign in / Sign up

Export Citation Format

Share Document