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

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.

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

RSC Advances ◽  
2019 ◽  
Vol 9 (44) ◽  
pp. 25900-25911 ◽  
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.

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

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.

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

2018 ◽  
Vol 07 (03) ◽  
pp. 1850019 ◽  
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.

Thermodynamic properties of ZnTe in zinc-blende and wurtzite phases

2016 ◽  
Vol 30 (21) ◽  
pp. 1650147 ◽  
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.

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

2015 ◽  
Vol 29 (27) ◽  
pp. 1550160 ◽  
Author(s):  
Yanhua Wang ◽  
Xiaoyu Shang ◽  
Xiaowei Wang ◽  
Jianying Tong ◽  
Jingcheng Xu
Keyword(s):  
Density Functional Theory ◽  
Spin Polarization ◽  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
First Principles Calculations ◽  
Monolayer Mos2 ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
No Absorption

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.

Density-Functional Studies of Cr Adsorbed on Polar ZnO Surfaces

2012 ◽  
Vol 512-515 ◽  
pp. 1253-1256 ◽  
Author(s):  
Zi Nan Zhang ◽  
Guo You Gan ◽  
Li Hui Wang ◽  
Ji Kang Yan ◽  
Jian Hong Yi ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
First Principles Calculations ◽  
Ionic Bond ◽  
Hollow Site ◽  
Functional Theory ◽  
Functional Studies ◽  
Adsorbed Atoms ◽  
Metallic Bonding

The atomic structure and electronic properties of Cr adsorbed on polar ZnO surfaces is studied using first-principles calculations based on density functional theory. It is found that the Cr atom at the on top of O forms a strong ionic bond, the electrons transfer from Cr to O atoms. The Cr atom is adsorbed at the hcp-hollow site on Zn-terminated surface forms metallic bonding with the surface Zn atom, shows a free-electron-like behavior. The adsorbed atoms could not effect more atoms in ZnO due to a strong screening of ZnO to the outside metal, the character of adsorption surfaces is only decided by the atoms near the surface.

scholarly journals First-Principles Study on Adsorption and Decomposition of NOx on Mo (110) Surface

2021 ◽  
Vol 2021 ◽  
pp. 1-10
Author(s):  
Yunmi Huang ◽  
Haijun Luo ◽  
Changkun Dong
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Decomposition Process ◽  
First Principles Calculations ◽  
Functional Theory ◽  
First Principles Study ◽  
The Density Functional Theory ◽  
Adsorption Energies ◽  
Stable Structures

Based on the density functional theory, the adsorption and decomposition of NOx (x = 1, 2) on Mo (110) surface are studied with first-principles calculations. Results show that the stable structures of NO2/Mo (110) are MoNO2 (T, μ1-N), MoNO2 (H, μ3-N, O, O′), MoNO2 (S, η2-O, O′), and MoNO2 (L, η2-O, O′). The corresponding adsorption energies for the structures are −3.83 eV, −3.40 eV, −2.81 eV, and −2.60 eV, respectively. Besides, the stable structures of NO/Mo (110) are MoNO (H, μ1-N), MoNO (H, μ2-N, O), and MoNO (H, η1-N) with the corresponding adsorption energies of −3.75 eV, −3.57 eV, and −3.01 eV, respectively. N and O atoms are easily adsorbed at the hollow sites on Mo (110) surfaces, and their adsorption energies reach −7.02 eV and −7.70 eV, respectively. The preferable decomposition process of MoNO2 (H, μ3-N, O, O′) shows that the first and second deoxidation processes need to overcome energy barriers of 0.11 eV and 0.64 eV, respectively. All these findings indicate that NO2 is relatively easy to dissociate on Mo (110) surface.

Magnetic Properties of Off-Stoichiometric Ni-X-In (X=Mn, Fe and Co) Magnetic Shape Memory Alloys by First-Principles Calculations

2014 ◽  
Vol 783-786 ◽  
pp. 2419-2422
Author(s):  
Jing Bai ◽  
Jean M. Raulot ◽  
Yu Dong Zhang ◽  
Claude Esling ◽  
Xiang Zhao ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
First Principles ◽  
Software Package ◽  
Density Functional ◽  
First Principles Calculations ◽  
Magnetic Shape Memory ◽  
Magnetic Shape Memory Alloys ◽  
Functional Theory ◽  
The Density Functional Theory

The magnetic properties of the off-stoichiometric Ni2XIn (X=Mn, Fe, Co) are systematically investigated by means of the first–principles calculations within the framework of the density functional theory (DFT) using the Vienna ab initio software package (VASP). The magnitude of the variation in the Ni moments is much larger than that of Mn in the defective Ni2XIn. The value of the Ni magnetic moment sensitively depends on the distance between Ni and X.

scholarly journals Electron-phonon interaction in In-induced √7 ×√3 structures on Si(111) from first-principles

2021 ◽  
Author(s):  
I. Yu. Sklyadneva ◽  
Rolf Heid ◽  
Pedro Miguel Echenique ◽  
Evgueni Chulkov
Keyword(s):  
Density Functional Theory ◽  
Double Layer ◽  
First Principles ◽  
Linear Response ◽  
Density Functional ◽  
Single Layer ◽  
Phonon Interaction ◽  
Functional Theory ◽  
Electron Phonon Interaction ◽  
The Density Functional Theory

Electron-phonon interaction in the Si(111)-supported rectangular √(7 ) ×√3 phases of In is investigated within the density-functional theory and linear-response. For both single-layer and double-layer √(7 ) ×√3 structures, it...

scholarly journals Hydrogenation and oxidation enhances the thermoelectric performance of Si2BN monolayer

2021 ◽  
Author(s):  
H. R. Mahida ◽  
Deobrat Singh ◽  
Yogesh Sonvane ◽  
Sanjeev K. Gupta ◽  
P. B. Thakor ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Charge Transport ◽  
Transport Properties ◽  
First Principles ◽  
Density Functional ◽  
Thermoelectric Performance ◽  
First Principles Calculations ◽  
Functional Theory

In the present study, we have investigated the structural, electronic, and charge transport properties of pristine, hydrogenated, and oxidized Si2BN monolayers via first-principles calculations based on density functional theory (DFT).

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