A computational study of high pressure polymorphic transformations in monazite-type LaPO4

2018 ◽  
Vol 20 (11) ◽  
pp. 7621-7634 ◽  
Author(s):  
P. S. Ghosh ◽  
K. Ali ◽  
A. Arya
Keyword(s):  
Density Functional Theory ◽  
High Pressure ◽  
Density Functional ◽  
Computational Study ◽  
Polymorphic Transformations ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Generalized Gradient Approximation

Polymorphic transformations in LaPO4 are investigated as a function of pressure using density functional theory (DFT) based calculations under the generalized gradient approximation.

Structural Stability and Chemical Bonding of TiN: Ab Initio Study

2014 ◽  
Vol 1047 ◽  
pp. 41-44
Author(s):  
Mamta Chauhan ◽  
Dinesh Chandra Gupta ◽  
Idris Hamid Bhat
Keyword(s):  
Experimental Data ◽  
Density Functional Theory ◽  
High Pressure ◽  
Density Functional ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Generalized Gradient Approximation ◽  
B2 Phase ◽  
Pseudo Potential ◽  
Electronic Behavior

We have performed ab-initio calculations to investigate the structural and electronic behavior of TiN in the stable B1 and high pressure B2 phases using pseudo-potential plane wave approach within the framework of density functional theory. The calculated results show agreement with the experimental data. The present electronic behavior, determined by total energy calculations with generalized gradient approximation for exchange and correlation interactions, is observed to be similar in both B1 and B2 phases showing metallic, covalent as well as ionic bonding of TiN. The investigations in B2 phase need validation experimentally as well as theoretically.

Computational study of the optical properties of ZnS nanoparticles

2015 ◽  
Vol 1738 ◽  
Author(s):  
M. M. Sigalas
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Density Functional ◽  
Computational Study ◽  
Time Dependent ◽  
Generalized Gradient ◽  
Zns Nanoparticles ◽  
Functional Theory ◽  
Generalized Gradient Approximation ◽  
The Density Functional Theory

ABSTRACTUsing the density functional theory (DFT) and time dependent DFT, within the generalized gradient approximation (GGA), the electronic and optical properties of stoichiometric (ZnS)n nanoparticles (NP) were calculated. The dependence of the gap on the size (n) of the nanoparticle will be presented. The effect of replacing S atoms with P, Se or Te atoms in the (ZnS)n nanoparticles and its influence in the gap will be also shown.

First-principles investigation of the structural and elastic properties of Be12Ti under high pressure

RSC Advances ◽  
2015 ◽  
Vol 5 (73) ◽  
pp. 59648-59654 ◽  
Author(s):  
X. K. Liu ◽  
W. Zhou ◽  
X. Liu ◽  
S. M. Peng
Keyword(s):  
Density Functional Theory ◽  
High Pressure ◽  
Correlation Function ◽  
Elastic Properties ◽  
First Principles ◽  
Density Functional ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Exchange Correlation ◽  
Generalized Gradient Approximation

The effects of pressure on the structural and elastic properties of Be12Ti were investigated by the generalized gradient approximation (GGA) with a Perdew–Burke–Ernzerhof (PBE) exchange-correlation function using density-functional theory.

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...

An Investigation of Half-Metallic Ferromagnets Behavior in Hg2CuTi-Type Heusler Alloy Ti2FeAl by Using GGA

2012 ◽  
Vol 535-537 ◽  
pp. 1291-1294 ◽  
Author(s):  
Xiu De Yang ◽  
Bo Wu ◽  
Song Zhang
Keyword(s):  
Density Functional Theory ◽  
Heusler Alloy ◽  
Density Functional ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Half Metallic ◽  
Generalized Gradient Approximation ◽  
Indirect Exchange ◽  
The Density Functional Theory ◽  
Direct Hybridization

By using generalized gradient approximation (GGA) scheme within the density functional theory (DFT), the electronic and magnetic properties of Hg2CuTi-type Heusler alloy Ti2FeAl were investigated. The results reveal that a 100% spin polarization appears at Fermi level (εF) in Ti2FeAl, and is maintained during lattice range of 5.1Å~6.2Å. Ti2FeAl is one of stable Half-Metallic Ferromagnets (HMF) with a spin-minority gap of 0.5 eV at εF and total magnetic moment of 1μB per unit cell. Our studies also indicate that the competition between RKKY-type indirect exchange and direct hybridization of d-electronic atoms plays a dominating role in determining the magnetism.

scholarly journals Thermodynamics of Uranium Tri-Iodide from Density-Functional Theory

2020 ◽  
Vol 10 (11) ◽  
pp. 3914
Author(s):  
Per Söderlind ◽  
Aurélien Perron ◽  
Emily E. Moore ◽  
Alexander Landa ◽  
Tae Wook Heo
Keyword(s):  
Experimental Data ◽  
Density Functional Theory ◽  
Heat Capacity ◽  
Density Functional ◽  
Thermodynamic Assessment ◽  
Harmonic Approximation ◽  
Metallic System ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Generalized Gradient Approximation

Density-functional theory (DFT) is employed to investigate the thermodynamic and ground-state properties of bulk uranium tri-iodide, UI3. The theory is fully relativistic and electron correlations, beyond the DFT and generalized gradient approximation, are addressed with orbital polarization. The electronic structure indicates anti-ferromagnetism, in agreement with neutron diffraction, with band gaps and a non-metallic system. Furthermore, the formation energy, atomic volume, crystal structure, and heat capacity are calculated in reasonable agreement with experiments, whereas for the elastic constants experimental data are unavailable for comparison. The thermodynamical properties are modeled within a quasi-harmonic approximation and the heat capacity and Gibbs free energy as functions of temperature agree with available calculation of phase diagram (CALPHAD) thermodynamic assessment of the experimental data.

DFT MODELING OF BENZOYL PEROXIDE ADSORPTION ON α-Cr2O3 (0001) SURFACE

2016 ◽  
Vol 23 (05) ◽  
pp. 1650037
Author(s):  
FRANK MALDONADO ◽  
ARVIDS STASHANS
Keyword(s):  
Density Functional Theory ◽  
Benzoyl Peroxide ◽  
Density Functional ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Generalized Gradient Approximation ◽  
Atomic Displacements ◽  
Dft Modeling ◽  
Crystalline Surface ◽  
Adsorption Energies

Density functional theory (DFT) within the generalized gradient approximation (GGA) has been used to investigate possible adsorption configurations of benzoyl peroxide (BPO) molecule on the chromium oxide ([Formula: see text]-Cr2O[Formula: see text] (0001) surface. Two configurations are found to lead to the molecular adsorption with corresponding adsorption energies being equal to [Formula: see text]0.16 and [Formula: see text]0.48[Formula: see text]eV, respectively. Our work describes in detail atomic displacements for both crystalline surface and adsorbate as well as discusses electronic and magnetic properties of the system. The most favorable adsorption case is found when the chemical bond between one of the molecular oxygens and one of the surface Cr atoms has been formed.

scholarly journals Energetics and electronic structures of perylene confined in carbon nanotubes

2018 ◽  
Vol 5 (6) ◽  
pp. 180359 ◽  
Author(s):  
Yuya Nagasawa ◽  
Takeshi Koyama ◽  
Susumu Okada
Keyword(s):  
Carbon Nanotubes ◽  
Density Functional Theory ◽  
Ground State ◽  
Electronic Structures ◽  
Density Functional ◽  
Molecular Conformation ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Molecular Conformations ◽  
Generalized Gradient Approximation

The energetics and geometries of perylene encapsulated in carbon nanotubes (CNTs) have been investigated employing density functional theory using the generalized gradient approximation combined with the van der Waals correction. Our calculations show that the encapsulated perylene molecules possess two metastable molecular conformations with respect to the CNT wall, which are almost degenerate with each other. A standing conformation, with respect to the CNT wall, is the ground state conformation for a semiconducting (19,0)CNT, while a lying conformation is the ground state for a metallic (11,11)CNT. Cooperation and competition between perylene–perylene and perylene–CNT interactions cause these possible perylene conformations inside CNTs. However, the electronic structure of the CNT encapsulating the perylene molecules is found to be insensitive to the molecular conformation.

A comparative study of small 3d-metal oxide (FeO)n, (CoO)n, and (NiO)n clusters

2016 ◽  
Vol 18 (40) ◽  
pp. 27858-27867 ◽  
Author(s):  
G. L. Gutsev ◽  
K. G. Belay ◽  
K. V. Bozhenko ◽  
L. G. Gutsev ◽  
B. R. Ramachandran
Keyword(s):  
Density Functional Theory ◽  
Metal Oxide ◽  
Comparative Study ◽  
Electronic Structures ◽  
Density Functional ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Metal Oxide Clusters ◽  
Generalized Gradient Approximation

Geometrical and electronic structures of the 3d-metal oxide clusters (FeO)n, (CoO)n, and (NiO)n are computed using density functional theory with the generalized gradient approximation in the range of 1 ≤ n ≤ 10.

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