First-Principles Study of N Impurities in SiC Polytypes

AbstractWe investigate theoretically the energetics of nitrogen impurities in β-SiC, their geometrical relaxation, and electronic properties. We find that density-functional theory is able to calculate donor-ionization energies accurately once large enough simulation cells are used. For neutral interstitial defects, we find that configurations where N is three-fold coordinated have very low formation energies and high binding energies with the involved native defects. At the same time, such configurations introduce deep levels into the gap which may result in a non-activation of the donor

Download Full-text

Lowest Energy Structures and Electronic Properties of Small Molybdenum Clusters

Materials Science Forum ◽

10.4028/www.scientific.net/msf.494.79 ◽

2005 ◽

Vol 494 ◽

pp. 79-82 ◽

Cited By ~ 2

Author(s):

V. Koteski ◽

Bozidar Cekić ◽

N. Novaković ◽

J. Belošević-Čavor

Keyword(s):

Density Functional Theory ◽

Dft Calculations ◽

Electronic Properties ◽

First Principles ◽

Cluster Size ◽

Density Functional ◽

Theoretical Data ◽

Binding Energies ◽

Functional Theory ◽

Average Bond

The structural and geometric properties of small Mo clusters are studied by means of first principles density functional theory (DFT) calculations with planewaves and pseudopotentials. The lowest energy structures of Mon (n=2-6) clusters are determined. The evolution of electronic properties with increasing cluster size is discussed. The geometric structure, average bond lengths, and binding energies of the lowest energy isomers are reported and the results are compared with the available experimental and theoretical data.

Download Full-text

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...

Download Full-text

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.

Download Full-text

Oxygen Vacancy Induced Magnetism in Anti-Perovskite Topological Dirac Semimetal Ba3SnO

Physical Chemistry Chemical Physics ◽

10.1039/d1cp03989j ◽

2021 ◽

Author(s):

Javaria Batool ◽

Syed Muhammad Alay-e-Abbas ◽

Gustav Johansson ◽

Waqas Zulfiqar ◽

Muhammad Arsam Danish ◽

...

Keyword(s):

Density Functional Theory ◽

Oxygen Vacancy ◽

Electronic Properties ◽

Thermodynamic Stability ◽

First Principles ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Vacancy Defect ◽

Functional Theory ◽

Dirac Semimetal

The thermodynamic, structural, magnetic and electronic properties of pristine and intrinsic vacancy defect containing topological Dirac semimetal Ba3SnO are studied using first-principles density functional theory calculations. The thermodynamic stability of...

Download Full-text

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.

Download Full-text

HfS2 and TiS2 Monolayers with Adsorbed C, N, P Atoms: A First Principles Study

Catalysts ◽

10.3390/catal10010094 ◽

2020 ◽

Vol 10 (1) ◽

pp. 94

Author(s):

Mailing Berwanger ◽

Rajeev Ahuja ◽

Paulo Cesar Piquini

Keyword(s):

Density Functional Theory ◽

Electronic Properties ◽

Molecular Species ◽

First Principles ◽

Density Functional ◽

2D Materials ◽

Metallic Behavior ◽

Functional Theory ◽

Structural And Electronic Properties ◽

Localized Levels

First principles density functional theory was used to study the energetic, structural, and electronic properties of HfS 2 and TiS 2 materials in their bulk, pristine monolayer, as well as in the monolayer structure with the adsorbed C, N, and P atoms. It is shown that the HfS 2 monolayer remains a semiconductor while TiS 2 changes from semiconductor to metallic behavior after the atomic adsorption. The interaction with the external atoms introduces localized levels inside the band gap of the pristine monolayers, significantly altering their electronic properties, with important consequences on the practical use of these materials in real devices. These results emphasize the importance of considering the interaction of these 2D materials with common external atomic or molecular species.

Download Full-text

Carrier-mediated ferromagnetism in two-dimensional PtS2

RSC Advances ◽

10.1039/c9ra09756b ◽

2020 ◽

Vol 10 (2) ◽

pp. 952-957 ◽

Cited By ~ 3

Author(s):

Konstantina Iordanidou ◽

Michel Houssa ◽

Clas Persson

Keyword(s):

Density Functional Theory ◽

Electronic Properties ◽

First Principles ◽

Density Functional ◽

Hole Doping ◽

Two Dimensional ◽

First Principles Calculations ◽

Functional Theory ◽

The Impact

Using first principles calculations based on density functional theory the impact of hole doping on the magnetic and electronic properties of two dimensional PtS2 is studied.

Download Full-text

Designing an active Ta3N5 photocatalyst for H2 and O2 evolution reactions by specific exposed facet engineering: a first-principles study

Physical Chemistry Chemical Physics ◽

10.1039/d0cp01394c ◽

2020 ◽

Vol 22 (18) ◽

pp. 10295-10304 ◽

Cited By ~ 1

Author(s):

Moussab Harb ◽

Luigi Cavallo ◽

Jean-Marie Basset

Keyword(s):

Density Functional Theory ◽

Water Splitting ◽

First Principles ◽

Density Functional ◽

O2 Evolution ◽

Hybrid Functional ◽

Functional Theory ◽

Native Defects ◽

Exposed Facet ◽

Exposed Facets

The effects of native defects and exposed facets on the thermodynamic stability and photocatalytic characteristics of Ta3N5 for water splitting are studied by applying accurate quantum computations on the basis of density functional theory (DFT) with the range-separated hybrid functional (HSE06).

Download Full-text

First Principles Study on Structural and Electronic Properties of LiFeSO4OH Cathode Material for Lithium Ion Batteries

Applied Mechanics and Materials ◽

10.4028/www.scientific.net/amm.510.33 ◽

2014 ◽

Vol 510 ◽

pp. 33-38 ◽

Cited By ~ 1

Author(s):

F.W. Badrudin ◽

M.S.A. Rasiman ◽

M.F.M. Taib ◽

N.H. Hussin ◽

O.H. Hassan ◽

...

Keyword(s):

Density Functional Theory ◽

Cathode Material ◽

Electronic Properties ◽

First Principles ◽

Density Functional ◽

Electronic Conductivity ◽

Lithium Ion ◽

Density Of State ◽

Functional Theory ◽

Structural And Electronic Properties

Structural and electronic properties of a new fluorine-free cathode material of polyanionichydroxysulfates, LiFeSO4OH withcaminitestructure are studied using first principles density functional theory. From the calculated result, it reveals that antiferromagnetic configuration is more stable compared to ferromagnetic and non-magnetic configuration. Meanwhile, the density of state calculation divulges that this material exhibited large d-d type of band gap and would behave as a Mott-Hubbard insulator. Thus, this behaviour can lead to poor electronic conductivity.

Download Full-text