scholarly journals Use of the generalized gradient approximation in pseudopotential calculations of solids

1995 ◽  
Vol 51 (15) ◽  
pp. 9521-9525 ◽  
Author(s):  
Yu-Min Juan ◽  
Efthimios Kaxiras ◽  
Roy G. Gordon
Keyword(s):  
Generalized Gradient ◽  
Generalized Gradient Approximation ◽  
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 Bonds are originally made from hybridized Hf d– C p (or N p) states, and Hf d– Sn p states, confirmed by strong coupling between Hf–C (or N), and Hf–Sn bonding from the charge density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.

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...

Effect of Chromium and Vanadium on Nanolayered Ternary Carbides: AB Initio Study

2009 ◽  
Vol 609 ◽  
pp. 239-242
Author(s):  
A.E. Merad ◽  
M.B. Kanoun
Keyword(s):  
Electronic Structure ◽  
Total Energy ◽  
Ab Initio ◽  
Structural Parameters ◽  
Ab Initio Study ◽  
Generalized Gradient ◽  
Generalized Gradient Approximation ◽  
Full Relaxation ◽  
Relaxation Procedure ◽  
Ternary Carbides

The Cr2AlC and V2AlC nanolayered ternary carbides are studied by performing APW-lo ab initio total energy calculations within the recent Wu-Cohen generalized gradient approximation GGA. Using full relaxation procedure of the volume and the atomic positions we obtained the structural parameters and electronic structure of the optimization hexagonal. Results were compared with the experimental ones. Interesting features are deduced. In fact, we have shown why these materials are conductors.

Magnetism of Zn0.75Cr0.25S with ordered doping configurations predicted by generalized gradient approximation plus Hubbard U

2011 ◽  
Vol 109 (8) ◽  
pp. 083925 ◽  
Author(s):  
Lang Sun ◽  
Guangshe Li ◽  
Xiangfeng Guan ◽  
Liping Li ◽  
Liming Wu
Keyword(s):  
Generalized Gradient ◽  
Generalized Gradient Approximation ◽  
Hubbard U
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