Density functional theory calculations of NO molecule adsorption on monolayer MoS2 doped by Fe atom

Functionalization of [Formula: see text] monolayer doped by the transition-metal Fe adatom [Formula: see text]–[Formula: see text] and NO absorption on [Formula: see text]–[Formula: see text] has been investigated computationally using first-principles calculations based on the density functional theory. We found that the system of [Formula: see text]–[Formula: see text] remains a semiconductor, with spin polarization at the Fermi level. However, for the system with absorption of NO molecule on the surface of [Formula: see text]–[Formula: see text] monolayer, its spin polarization is turned over at the Femi level, which provides a promising material for spintronic sensors.

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First-principles calculations of the electronic structure of C20, electric field, and monomer interaction effects

Canadian Journal of Physics ◽

10.1139/cjp-2012-0232 ◽

2013 ◽

Vol 91 (1) ◽

pp. 81-84

Author(s):

Aqeel Mohsin Ali

Keyword(s):

Density Functional Theory ◽

Electric Field ◽

First Principles ◽

Density Functional ◽

Density Functional Theory Calculations ◽

First Principles Calculations ◽

Functional Theory ◽

Relative Stabilities ◽

The Density Functional Theory ◽

Field Dependent

The density functional theory calculations are applied for C20 cage fullerenes. Furan, pyrole, and phenylvinyle monomers are made to interact with a C20 cage at the same C position. An electric field was applied with varying strength. Computations were carried out for all cases at the B3LYP/6-31G* level. The structure, energetic, and relative stabilities of the compounds were compared with each other and analyzed. In addition, the electric field dependent and independent electronic transition spectra of the proposed stable neutral C20 cage are investigated.

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Probing the electronic structures of Con (n = 1–5) clusters on γ-Al2O3 surfaces using first-principles calculations

Physical Chemistry Chemical Physics ◽

10.1039/c6cp06785a ◽

2017 ◽

Vol 19 (5) ◽

pp. 3679-3687 ◽

Cited By ~ 10

Author(s):

Tao Yang ◽

Masahiro Ehara

Keyword(s):

Density Functional Theory ◽

First Principles ◽

Electronic Structures ◽

Density Functional ◽

Density Functional Theory Calculations ◽

First Principles Calculations ◽

Functional Theory

Using density functional theory calculations, we discussed the geometric and electronic structures and nucleation of small Co clusters on γ-Al2O3(100) and γ-Al2O3(110) surfaces.

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Electronic, optical and thermoelectric properties of Fe2ZrP compound determined via first-principles calculations

RSC Advances ◽

10.1039/c9ra04736k ◽

2019 ◽

Vol 9 (44) ◽

pp. 25900-25911 ◽

Cited By ~ 3

Author(s):

Esmaeil Pakizeh ◽

Jaafar Jalilian ◽

Mahnaz Mohammadi

Keyword(s):

Density Functional Theory ◽

Thermoelectric Properties ◽

First Principles ◽

Density Functional ◽

Transport Theory ◽

First Principles Calculations ◽

Boltzmann Transport ◽

Functional Theory ◽

Boltzmann Transport Theory ◽

The Density Functional Theory

In this study, based on the density functional theory and semi-classical Boltzmann transport theory, we investigated the structural, thermoelectric, optical and phononic properties of the Fe2ZrP compound.

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Unexpected superhard phases of niobium triborides: first-principles calculations

RSC Advances ◽

10.1039/c6ra05162f ◽

2016 ◽

Vol 6 (54) ◽

pp. 49214-49220 ◽

Cited By ~ 3

Author(s):

Xiaofeng Li ◽

Junyi Du

Keyword(s):

Density Functional Theory ◽

First Principles ◽

Density Functional ◽

High Pressures ◽

Density Functional Theory Calculations ◽

Search Method ◽

First Principles Calculations ◽

Functional Theory ◽

Swarm Optimization ◽

Structure Search

Using an unbiased structure search method based on particle-swarm optimization algorithms in combination with density functional theory calculations, we investigate the phase stability and electronic properties of NbB3 under high pressures.

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Electronic structure and magnetic ordering in gadolinium-doped AlGaN from LSDA + U calculations

International Journal of Computational Materials Science and Engineering ◽

10.1142/s2047684118500197 ◽

2018 ◽

Vol 07 (03) ◽

pp. 1850019 ◽

Cited By ~ 2

Author(s):

S. Belhachi ◽

S. Amari ◽

B. Bouhafs

Keyword(s):

Density Functional Theory ◽

Magnetic Properties ◽

Band Gap ◽

First Principles ◽

Density Functional ◽

Magnetic Ordering ◽

First Principles Calculations ◽

Functional Theory ◽

The Density Functional Theory ◽

Indirect Band Gap

We present first-principles calculations of the structural, electronic and magnetic properties of Gd-doped [Formula: see text] based on the density functional theory within [Formula: see text] schemes. It is found that Gd atom favors substituting for Al site. Compared with undoped [Formula: see text], the Gd-doped [Formula: see text] has become an indirect band gap semiconductor of reduced band gap. The magnetic moment [Formula: see text] per molecule mainly comes from Gd ion with little contribution from the Ga, Al and N atoms. It is confirmed that the ferromagnetic configuration is stable for [Formula: see text]. It is found also that there is hybridization between the forbital of the Gd atom and the [Formula: see text] orbital of the N atom.

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Boron-phil and boron-phob structure units in novel borides Ni3Zn2B and Ni2ZnB: experiment and first principles calculations

Dalton Transactions ◽

10.1039/c7dt04769j ◽

2018 ◽

Vol 47 (10) ◽

pp. 3303-3320 ◽

Cited By ~ 3

Author(s):

F. Failamani ◽

R. Podloucky ◽

J. Bursik ◽

G. Rogl ◽

H. Michor ◽

...

Keyword(s):

Density Functional Theory ◽

Crystal Structures ◽

First Principles ◽

Density Functional ◽

Density Functional Theory Calculations ◽

First Principles Calculations ◽

Functional Theory

The crystal structures of two novel borides τ5-Ni3Zn2B and τ6-Ni2ZnB, were determined. For these newly found phases as well as for τ3-Ni21Zn2B20 and τ4-Ni3ZnB2 density functional theory calculations (DFT-VASP) were performed.

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First-Principles Study on Cl Adsorption on γ-TiAl(100) Surface

Advanced Materials Research ◽

10.4028/www.scientific.net/amr.803.370 ◽

2013 ◽

Vol 803 ◽

pp. 370-374

Author(s):

Si Jia Zhao ◽

Li Ying Zhou ◽

Fu He Wang

Keyword(s):

Density Functional Theory ◽

First Principles ◽

Density Functional ◽

First Principles Calculations ◽

Hollow Site ◽

Functional Theory ◽

The Density Functional Theory ◽

Result Show ◽

Cl Atoms ◽

Cl Atom

The adsorption of Cl on the γ-TiAl (100) surface is studied by using the first-principles calculations based on the density-functional theory. The calculated result show that the most stable site for Cl adsorption is the four-fold-hollow site denoted by HFa. The binding energy per Cl atom increases when the coverage is more than 0.75ML. The Cl atoms are more likely to interact with the Ti atoms than the Al atoms from not only the electronic structure but also the atomic structure.

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High pressure structural behaviour of 5,5′-bitetrazole-1,1′-diolate based energetic materials: a comparative study from first principles calculations

RSC Advances ◽

10.1039/d0ra04782a ◽

2020 ◽

Vol 10 (42) ◽

pp. 24867-24876

Author(s):

B. Moses Abraham

Keyword(s):

Density Functional Theory ◽

High Pressure ◽

First Principles ◽

Energetic Materials ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Vibrational Properties ◽

First Principles Calculations ◽

Structural Behaviour ◽

Functional Theory

We report the high pressure structural and vibrational properties of 5,5′-bitetrazole-1,1′-diolate based energetic ionic salts via dispersion-corrected density functional theory calculations.

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Vibrational properties of Ti3C2and Ti3C2T2(T = O, F, OH) monosheets by first-principles calculations: a comparative study

Physical Chemistry Chemical Physics ◽

10.1039/c4cp05666c ◽

2015 ◽

Vol 17 (15) ◽

pp. 9997-10003 ◽

Cited By ~ 171

Author(s):

Tao Hu ◽

Jiemin Wang ◽

Hui Zhang ◽

Zhaojin Li ◽

Minmin Hu ◽

...

Keyword(s):

Density Functional Theory ◽

Comparative Study ◽

First Principles ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Vibrational Properties ◽

First Principles Calculations ◽

Functional Theory

Structural and vibrational properties of emerging Ti3C2and T-terminated Ti3C2T2(T = O, F, OH) monosheets are studied by density functional theory calculations.

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Thermodynamic properties of ZnTe in zinc-blende and wurtzite phases

International Journal of Modern Physics B ◽

10.1142/s0217979216501472 ◽

2016 ◽

Vol 30 (21) ◽

pp. 1650147 ◽

Cited By ~ 6

Author(s):

S. Ferahtia ◽

S. Saib ◽

N. Bouarissa

Keyword(s):

Density Functional Theory ◽

First Principles ◽

Density Functional ◽

Local Density ◽

Density Approximation ◽

First Principles Calculations ◽

Functional Theory ◽

Zinc Blende ◽

The Density Functional Theory ◽

Two Phases

The present study deals with first-principles calculations of the thermal properties of ZnTe in the two phases namely, zinc-blende and wurtzite. The calculations are mainly performed using the density functional theory with the local density approximation and response-function calculations. The full phonon dispersions throughout the Brillouin zone are presented. The temperature dependence of the lattice parameters, bulk modulus, entropy and heat capacity are examined and discussed. Our findings agree reasonably well with those available in the literature.

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