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 Bonds are originally made from hybridized Hf d– C p (or N p) states, and Hf d– Sn p states, confirmed by strong coupling between Hf–C (or N), and Hf–Sn bonding from the charge density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.

PSEUDOPOTENTIAL INVESTIGATION OF ELECTRONIC PROPERTIES OF C54- AND C49-TiSi2

2006 ◽  
Vol 20 (07) ◽  
pp. 343-351 ◽  
Author(s):  
TAO WANG ◽  
JI-AN CHEN ◽  
XING LING ◽  
YONG-BING DAI ◽  
QING-YUAN DAI
Keyword(s):  
Solid State ◽  
Plane Wave ◽  
Ab Initio ◽  
Electronic Properties ◽  
Solid State Reaction ◽  
Growth Stage ◽  
Pseudopotential Method ◽  
Generalized Gradient ◽  
Generalized Gradient Approximation

The letter casts some light on the structural, elastic and electronic properties of C49- and C54-TiSi 2, using an ab initio plane-wave ultrasoft pseudopotential method based on generalized gradient approximation (GGA). An intrinsic advantage in the growth stage for C49 phase might explain its kinetically favored phenomena in a solid-state reaction.

scholarly journals Exploring charge density distribution and electronic properties of hybrid organic-germanium layers

2020 ◽  
Vol 22 (38) ◽  
pp. 22055-22065
Author(s):  
Flávio Bento de Oliveira ◽  
Erika Nascimento Lima ◽  
Mauricio Chagas da Silva ◽  
Andreia Luisa da Rosa ◽  
Thomas Frauenheim
Keyword(s):  
Density Distribution ◽  
Charge Density ◽  
Electronic Properties ◽  
Charge Density Distribution

Theoretical bond characterization of ligand modified germanene structures.

A Theoretical Estimation of the Charge Density Distribution in the Diluted Magnetic Semiconductors of Si1-xMx and Ge1-xMx (M = V, Mn, Co)

2011 ◽  
Vol 699 ◽  
pp. 167-183
Author(s):  
R.A.J.R. Sheeba ◽  
R. Saravanan ◽  
L. John Berchmans
Keyword(s):  
Density Distribution ◽  
Charge Density ◽  
Diluted Magnetic Semiconductors ◽  
Magnetic Semiconductors ◽  
Charge Density Distribution ◽  
Charge Densities ◽  
Contour Maps ◽  
Transition Metal Atoms ◽  
Diluted Magnetic ◽  
Experimental Values

An effort has been made to understand the charge density distribution of the Si and Ge based diluted magnetic semiconductors. A theoretical analysis has been done on the variation of charge densities when the semiconductors Si and Ge are doped with the transition metal atoms of V, Mn and Co with different concentrations of x (0.02, 0.04, 0.06, 0.08, and 0.10), in Si1-xMx and Ge1-xMx. Two dimensional electron density contour maps have been plotted for all the compositions studied in this work. The theoretical mid bond densities were found out for the compounds which can be taken as the reference values for comparison of the experimental values of the same compositions.

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>

Characterization of the B⋯π-system interaction via topology of the experimental charge density distribution in the crystal of 3-chloro-7α-phenyl-3-borabicyclo[3.3.1]nonane

2004 ◽  
Vol 384 (1-3) ◽  
pp. 40-44 ◽  
Author(s):  
Konstatin A Lyssenko ◽  
Mikhail Yu Antipin ◽  
Mikhail E Gurskii ◽  
Yurii N Bubnov ◽  
Anna L Karionova ◽  
...  
Keyword(s):  
Density Distribution ◽  
Charge Density ◽  
Charge Density Distribution ◽  
Experimental Charge Density

Experimental charge density distribution and its correlation to structural and optical properties of Sm 3+ doped Nd 2 O 3 nanophosphors

2017 ◽  
Vol 35 (11) ◽  
pp. 1102-1114 ◽  
Author(s):  
Morris Marieli Antoinette ◽  
S. Israel ◽  
G. Sathya ◽  
Arlin Jose Amali ◽  
John L. Berchmans ◽  
...  
Keyword(s):  
Optical Properties ◽  
Density Distribution ◽  
Charge Density ◽  
Structural And Optical Properties ◽  
Charge Density Distribution ◽  
Experimental Charge Density
Sign in / Sign up

Export Citation Format

Share Document