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.

VACANCY FORMATION IN CoSi2 AND NiSi2 FROM AB INITIO CALCULATION

2004 ◽  
Vol 18 (23n24) ◽  
pp. 3185-3193
Author(s):  
T. WANG ◽  
Y.-B. DAI ◽  
S.-K. OUYANG ◽  
Q.-K. WANG ◽  
H.-S. SHEN ◽  
...  
Keyword(s):  
Plane Wave ◽  
Ab Initio ◽  
Electronic Properties ◽  
Metal Atom ◽  
Ab Initio Calculation ◽  
Lattice Structure ◽  
Pseudopotential Method ◽  
Generalized Gradient ◽  
Chemical Potentials ◽  
Formation Energies

The lattice structure and electronic properties of perfect and defective CoSi 2 and NiSi 2 have been calculated using an ab initio plane-wave ultrasoft pseudopotential method based on the generalized gradient approximations (GGA). Special attention is paid to the formation energies of the vacancies, which largely depend on the atomic chemical potentials of Si and metal atom: in Si -rich limit, the formation energies of Si and Co vacancies are 2.39 eV and 0.56 eV whilst those are 1.53 eV and 2.29 eV in Co -rich limit in CoSi 2, respectively. For NiSi 2, the formation energies of Si and Ni vacancies are 0.56 eV and 1.25 eV in Si -rich limit and those are 0.04 eV and 2.3 eV in Ni -rich limit.

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.

Structural, mechanical, thermodynamic and electronic properties of AgIn2 and Ag3In intermetallic compounds: ab initio investigation

RSC Advances ◽  
2015 ◽  
Vol 5 (86) ◽  
pp. 70609-70618 ◽  
Author(s):  
Ching-Feng Yu ◽  
Hsien-Chie Cheng ◽  
Wen-Hwa Chen
Keyword(s):  
Ab Initio ◽  
Electronic Properties ◽  
Intermetallic Compounds ◽  
Generalized Gradient ◽  
Generalized Gradient Approximation

The structural, mechanical, thermodynamic and electronic properties of two Ag–In phase crystals, i.e., AgIn2 and Ag3In intermetallic compounds (IMCs), are explored using ab initio calculations within the generalized gradient approximation.

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>

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.

Electronic properties of austenite and martensite Fe-9%Mn alloys

Open Physics ◽  
2008 ◽  
Vol 6 (4) ◽  
Author(s):  
Ercan Uçgun ◽  
Hamza Ocak
Keyword(s):  
Total Energy ◽  
Electronic Properties ◽  
Lattice Relaxation ◽  
The Self ◽  
Full Potential ◽  
Generalized Gradient ◽  
Plane Wave Method ◽  
Lattice Constants ◽  
Generalized Gradient Approximation ◽  
Self Consistent

AbstractWe calculate the electronic properties of austenite and martensite Fe-9%Mn alloys using the self consistent full-potential linearized-plane-wave method under the generalized gradient approximation full lattice relaxation. By minimizing total-energy, the lattice constants in their ground states were determined. We discuss the total energy dependence of the volume, and density of states (DOS).

First Principles Calculation on Adsorption of S on Impurity Fe (100)

2012 ◽  
Vol 472-475 ◽  
pp. 1538-1543
Author(s):  
Qiang Luo ◽  
Zhi Zhang ◽  
Qiang Zhang ◽  
Tai He Shi ◽  
Zeng Ling Ran
Keyword(s):  
Electronic Properties ◽  
Density Function ◽  
Molecular Orbital ◽  
Adsorption Energy ◽  
First Principles ◽  
Function Theory ◽  
Density Function Theory ◽  
First Principles Calculation ◽  
Generalized Gradient ◽  
Generalized Gradient Approximation

Using the first principles method, which is based on the density function theory (DFT), the structures and electronic properties of S atoms are adsorbed on the Fe (100) surface for X(X is Cr, Ni, Mo, C, Mn ,Si,P and S) impurities in Fe, and their molecular orbital and absorption energies were calculated with the generalized gradient approximation. The results show that S adsorbed on H site for Cr, Ni, Mn, C and Mo impurities in Fe is stable but for Si, S and P is B site. The adsorption energy for Ni in impurity Fe is almost nearby for the purity Fe and the effect for Ni in S absorption on Fe (100) surface is very small. In order to prevent S absorption on Fe surface，we can reduce the percentage of Ni.

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