A first principles study of small Cun clusters based on local-density and generalized-gradient approximations to density functional theory

A density functional theory (DFT) approach employing generalized gradient approximation (GGA) and the modified Becke Johnson (TB-mBJ) potential has been used to study the electronic and thermoelectric (TE) properties of ZrxHf1−x−yTayNiSn.

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Lattice dynamics, phonon vibrational spectra, and thermal properties of tetragonal SrPt3P: a first-principles study

RSC Advances ◽

10.1039/c5ra24600h ◽

2016 ◽

Vol 6 (32) ◽

pp. 27060-27067 ◽

Cited By ~ 2

Author(s):

Xiu-Qing Zhang ◽

Zhao-Yi Zeng ◽

Yan Cheng ◽

Guang-Fu Ji

Keyword(s):

Density Functional Theory ◽

Thermal Properties ◽

Vibrational Spectra ◽

First Principles ◽

Lattice Dynamics ◽

Density Functional ◽

Generalized Gradient ◽

Functional Theory ◽

Generalized Gradient Approximation ◽

First Principles Study

The phonon vibrational spectra and thermal properties of the platinum-based superconductor SrPt3P are investigated by the generalized gradient approximation (GGA) in the framework of density functional theory (DFT).

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Adsorption of the Gas Molecules (NH3, C2H6O, C3H6O, CO, H2S) on noble metal (Ag, Au, Pt, Pd, Ru)–Doped MoSe2 Monolayer: A First-Principles Study

New Journal of Chemistry ◽

10.1039/d1nj01705e ◽

2021 ◽

Author(s):

Lanjuan Zhou ◽

Sujing Yu ◽

Yan Yang ◽

Qi Li ◽

Tingting Li ◽

...

Keyword(s):

Density Functional Theory ◽

Noble Metal ◽

First Principles ◽

Density Functional ◽

Noble Metals ◽

Gas Sensing ◽

Functional Theory ◽

First Principles Study ◽

Gas Molecules ◽

Sensing Performance

In this paper, the effects of five noble metals (Au, Pt, Pd, Ag, Ru) doped MoSe2 on improving gas sensing performance were predicted through density functional theory (DFT) based on...

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Geometric, electronic properties of Au$_l$Pt$_m$ ($l$+$m$$\leqslant$10) clusters: A first-principles study

Physical Chemistry Chemical Physics ◽

10.1039/d0cp05642a ◽

2021 ◽

Author(s):

Wei-Feng Xie ◽

Hao-Ran Zhu ◽

Shi-Hao Wei

Keyword(s):

Density Functional Theory ◽

Electronic Properties ◽

First Principles ◽

Density Functional ◽

Inverse Design ◽

Functional Theory ◽

First Principles Study

The structural evolutions and electronic properties of Au$_l$Pt$_m$ ($l$+$m$$\leqslant$10) clusters are investigated by using the first$-$principles methods based on density functional theory (DFT). We use Inverse design of materials by...

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Oxygen-evolution reactions (OER) on transition-metal-doped Fe3Co(PO4)4 iron-phosphate surfaces: a first-principles study

Catalysis Science & Technology ◽

10.1039/d1cy00302j ◽

2021 ◽

Author(s):

Yogeshwaran Krishnan ◽

Sateesh Bandaru ◽

Niall J. English

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Oxygen Evolution ◽

First Principles ◽

Density Functional ◽

Iron Phosphate ◽

Functional Theory ◽

First Principles Study ◽

Metal Doped ◽

Catalyst Surfaces

A series of transition-metal-doped Fe1−xMxCo(PO4)4(010) and Fe3Co1−xMx(PO4)4(010) electro-catalyst surfaces (with M = Mn, Os, Ru, Rh and Ir) have been modelled via density-functional theory (DFT) to gauge their oxygen-evolution reactions (OER).

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Effect of dispersion on surface interactions of cobalt(ii) octaethylporphyrin monolayer on Au(111) and HOPG(0001) substrates: a comparative first principles study

Physical Chemistry Chemical Physics ◽

10.1039/c4cp01762e ◽

2014 ◽

Vol 16 (27) ◽

pp. 14096-14107 ◽

Cited By ~ 38

Author(s):

Bhaskar Chilukuri ◽

Ursula Mazur ◽

K. W. Hipps

Keyword(s):

Density Functional Theory ◽

Electronic Properties ◽

First Principles ◽

Density Functional ◽

Surface Interactions ◽

Dispersion Interactions ◽

Functional Theory ◽

First Principles Study ◽

Conductive Surfaces

Implication of dispersion interactions on geometric, adsorption and electronic properties of porphyrin monolayer on conductive surfaces using density functional theory.

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Density Functional Theory Approach for Muon Sites Estimation in Mn3Sn

Materials Science Forum ◽

10.4028/www.scientific.net/msf.1028.199 ◽

2021 ◽

Vol 1028 ◽

pp. 199-203

Author(s):

Fiqhri Heda Murdaka ◽

Edi Suprayoga ◽

Abdul Muizz Pradipto ◽

Kohji Nakamura ◽

Agustinus Agung Nugroho

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Local Density ◽

Full Potential ◽

Theory Approach ◽

Generalized Gradient ◽

Functional Theory ◽

Electrostatic Potential Calculation ◽

A Site ◽

Linearized Augmented Plane Wave

We report the estimation of muon sites inside Mn3Sn using density functional theory based on the full-potential linearized augmented plane wave (FLAPW) calculation. Our calculation shows that the Perdew–Burke–Ernzerhof (PBE) Generalized-Gradient Approximation (GGA) functional is closer to the experimental structure compared to the von Barth-Hedin Local Density Approximation (LDA)-optimized geometry. The PBE GGA is therefore subsequently used in FLAPW post-calculation for the electrostatic potential calculation to find the local minima position as a guiding strategy for estimating the muon site. Our result reveals at least two muon sites of which one is placed at the center between two Mn-Sn triangular layers (A site) and the other at the trigonal prismatic site of Sn atom (B site). The total energy of Mn3Sn system in the presence of muon at A site or B site are compared and we find that A site is a more favorable site for muon to stop.

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First-principles study on the physical properties for various anticancer drugs using density functional theory (DFT)

Solid State Communications ◽

10.1016/j.ssc.2020.114160 ◽

2021 ◽

Vol 325 ◽

pp. 114160

Author(s):

Mohammed H. Mohammed ◽

Falah H. Hanoon

Keyword(s):

Density Functional Theory ◽

Physical Properties ◽

Anticancer Drugs ◽

First Principles ◽

Density Functional ◽

Functional Theory ◽

First Principles Study

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First-principles study of phase stability, electronic and mechanical properties of plutonium sub-oxides

Physical Chemistry Chemical Physics ◽

10.1039/c9cp01858a ◽

2019 ◽

Vol 21 (30) ◽

pp. 16818-16829 ◽

Cited By ~ 5

Author(s):

P. S. Ghosh ◽

A. Arya

Keyword(s):

Mechanical Properties ◽

Density Functional Theory ◽

Phase Stability ◽

First Principles ◽

Density Functional ◽

Functional Theory ◽

First Principles Study ◽

Hubbard Parameter ◽

Formation Energies

Formation energies of PuO2, α-Pu2O3 and sub-oxides PuO2−x (0.0 < x < 0.5) are determined using density functional theory employing generalised gradient approximation corrected with an effective Hubbard parameter.

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A first principles study of H2S adsorption and decomposition on a Ge(100) surface

RSC Advances ◽

10.1039/c4ra08887e ◽

2015 ◽

Vol 5 (5) ◽

pp. 3825-3832 ◽

Cited By ~ 4

Author(s):

Tsung-Fan Teng ◽

Santhanamoorthi Nachimuthu ◽

Wei-Hsiu Hung ◽

Jyh-Chiang Jiang

Keyword(s):

Density Functional Theory ◽

Dft Calculations ◽

First Principles ◽

Density Functional ◽

Reaction Paths ◽

Functional Theory ◽

First Principles Study ◽

H2s Adsorption

We employed density functional theory (DFT) calculations to examine the adsorption configurations and possible reaction paths for H2S on a Ge(100) surface.

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