scholarly journals Cohesive properties of crystalline solids by the generalized gradient approximation

1990 ◽  
Vol 42 (15) ◽  
pp. 9357-9364 ◽  
Author(s):  
X. J. Kong ◽  
C. T. Chan ◽  
K. M. Ho ◽  
Y. Y. Ye
Keyword(s):  
Crystalline Solids ◽  
Generalized Gradient ◽  
Generalized Gradient Approximation ◽  
Cohesive Properties

Interstitial vs. Substitutional Metal Insertion in V2O5 as Post-Lithium Ion Battery Cathode: A Comparative GGA/GGA+U Study with Localized Bases

2020 ◽  
Author(s):  
Daniel Koch ◽  
Sergei Manzhos
Keyword(s):  
Electronic Structure ◽  
Plane Wave ◽  
Transition Metal Oxides ◽  
Reasonable Agreement ◽  
Correction Term ◽  
Lithium Ion ◽  
Generalized Gradient ◽  
Main Group Metals ◽  
Generalized Gradient Approximation ◽  
Metal Insertion

<p></p><p>The generalized gradient approximation (GGA) often fails to correctly describe the electronic structure and thermochemistry of transition metal oxides and is commonly improved using an inexpensive correction term with a scaling parameter <i>U</i>. We tune <i>U</i> to reproduce experimental vanadium oxide redox energetics with a localized basis and a GGA functional. We find the value for <i>U</i> to be significantly lower than what is generally reported with plane-wave bases, with the uncorrected GGA results being in reasonable agreement with experiments. We use this computational setup to calculate interstitial and substitutional <a>insertion energies of main group metals in vanadium pentoxide</a> and find <a>interstitial doping to be thermodynamically favored</a>.</p><p></p>

Dissociation of dinitrogen on iron clusters: A detailed study of the Fe16 + N2 case.

2020 ◽  
Author(s):  
Bole Chen ◽  
Gennady L. Gutsev ◽  
Weiguo Sun ◽  
Xiao-Yu Kuang ◽  
Cheng Lu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Basis Set ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Iron Clusters ◽  
Generalized Gradient Approximation

The coalescence of two Fe8N as well as the structure of the Fe16N2 cluster were studied using density functional theory with the generalized gradient approximation and a basis set of...

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