First Principles Study of Structural and Electronic Properties of Pentagonal and Hexagonal Noble Metal Nanowires

NANO ◽  
2016 ◽  
Vol 11 (06) ◽  
pp. 1650069
Author(s):  
Zhi-Jian Fu ◽  
Li-Jun Jia ◽  
Ji-Hong Xia ◽  
Hai-Bo Ruan ◽  
Ke Tang ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Noble Metal ◽  
First Principles ◽  
Density Functional ◽  
Silver Nanowires ◽  
Metal Nanowires ◽  
Gold Nanowires ◽  
Free Standing ◽  
Electronic Band ◽  
Atom Chain

The equilibrium structure and electronic properties of four ultrathin free-standing pentagonal and hexagonal noble metal nanowires, that is, copper nanowires (CuNWs), silver nanowires (AgNWs), gold nanowires (AuNWs) and platinum nanowires (PtNWs), have been studied comprehensively by adopting a first-principles simulation based on the density-functional theory. The staggered topologies are more stable than the eclipsed ones by analyzing the bonding energy. The staggered ones with a linear atom chain in the center of the pentagonal or hexagons topologies are the preferred structures for CuNWs and AgNWs, but the staggered ones without a linear atom chain in the center of the pentagon or hexagon are the preferred structures for AuNWs and PtNWs due to the increasing core–core repulsions. The calculated electronic band structures and density of states present that all the noble metal nanowires are metallic. The projected densities of states (PDOS) of dominant d-states and the charge density show that the narrower d-state moved to the Fermi energy and metallic bonding character for all the noble metal nanowires.

Crystal Structure and Electronic Properties of Graphite-Like C7N Phase from First-Principles Calculations

2011 ◽  
Vol 268-270 ◽  
pp. 940-945
Author(s):  
Qian Ku Hu ◽  
Hai Yan Han ◽  
Hai Yan Wang ◽  
Qing Hua Wu
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Hexagonal Boron Nitride ◽  
Density Functional Method ◽  
Functional Method ◽  
Stable Phase ◽  
Ambient Conditions ◽  
Electronic Band ◽  
Structural And Electronic Properties

The structural and electronic properties of graphite-like C7N compound have been calculated by using first-principles pseudopotential density functional method for ten possible C7N configurations, which are deduced from graphite and hexagonal boron nitride unit cell. The calculated total energy results show that the configuration C7N-I with AA stacking sequence along the c-axis based on hexagonal BN structure has been shown to be the most stable structure. From the calculated electronic band structures and electron density of states, the monolayer and bulk phase of C7N are expected to show insulating and metal states, respectively. The graphite-like C7N phases have been predicted to be a stable phase at ambient conditions by formation energy and elastic constant calculations. A critical pressure of about 41 GPa is expected for a synthesis of cubic C7N phase from this graphite-like C7N.

Mechanical and electronic properties of Ti2AlN and Ti4AlN3: a first-principles study

2014 ◽  
Vol 92 (12) ◽  
pp. 1652-1657 ◽  
Author(s):  
Wenxia Feng ◽  
Shouxin Cui
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Mechanical Stability ◽  
Tensile Deformation ◽  
Structural Failure ◽  
Modulus Ratio ◽  
Electronic Band ◽  
Cauchy Pressure ◽  
Electronic Band Structures

Investigations into the electronic properties, elastic properties, and ideal tensile strengths for Ti2AlN and Ti4AlN3 were conducted using first-principles density functional calculations. The electronic band structures and density of states show metallic conductivity in which Ti 3d states dominate for Ti2AlN and Ti4AlN3. Moreover, the hybridization peak of Ti 3d and N 2p lies at a lower energy than that of Ti 3d and Al 3p, which suggests that the Ti 3d – N 2p bond is stronger than the Ti 3d – Al 3p bond. The variations of elastic constants with pressure indicate that Ti2AlN and Ti4AlN3 possess higher mechanical stability in the pressure range 0–100 GPa. By calculating the bulk-modulus-to-shear-modulus ratio and Cauchy pressure, we predict that Ti2AlN and Ti4AlN3 are brittle. We show that the structural failure of these ternary compounds can be ascribed to the breakage of weak Ti–Al bonds under uniaxial tension and that layered structural stability is determined by the strength of the Ti–Al bond under tensile deformation.

First Principles Based Study of Ground State and Electronic Properties of TmPb3 Intermetallic Compound

2016 ◽  
Vol 28 ◽  
pp. 43-46
Author(s):  
Gitanjali Pagare
Keyword(s):  
Intermetallic Compound ◽  
Bulk Modulus ◽  
Electronic Properties ◽  
Density Of States ◽  
Ground State ◽  
First Principles ◽  
Density Functional ◽  
Full Potential ◽  
Electronic Band ◽  
Calculated Density

The ground state behavior of rare earth intermetallic compound TmPb3, which crystallize in AuCu3 type structure, has been examined using first principles density functional theory based on full potential linearized augmented plane wave (FP-LAPW) method. Very few study on structural and electronic properties of TmPb3 compound has been available in the literature, which motivated us to perform the present study. The spin polarized calculations are carried out within the PBE-GGA and LSDA for the exchange correlation (XC) potential. Our calculated ground state properties such as lattice constant (a0), bulk modulus (B) and its pressure derivative (B’) are in good agreement with the experimental results. The value of bulk modulus of TmPb3 is found to be 44.32 GPa and 55.01GPa by PBE-GGA and LSDA respectively. The electronic band structure (BS) and density of states (DOS) verify the metallic nature of this compound. The calculated density of states at the fermi level is found to be 0.16 states/eV and 19.50 states/eV for spin-up and spin-down modes respectively. The magnetic moment of TmPb3 is found to be 0.95.

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

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...

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

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...

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

2014 ◽  
Vol 16 (27) ◽  
pp. 14096-14107 ◽  
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.

First-principles investigation of the electronic band structures and optical properties of quaternary ABaMQ4 (A = Rb, Cs; M = P, V; and Q = S) metal chalcogenides

2018 ◽  
Vol 32 (30) ◽  
pp. 1850337
Author(s):  
Shahid Ullah ◽  
Hayat Ullah ◽  
Abdullah Yar ◽  
Sikander Azam ◽  
A. Laref
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Density Functional ◽  
Correlation Energy ◽  
Electronic Charge ◽  
Electromagnetic Spectrum ◽  
Metal Chalcogenides ◽  
Electronic Band ◽  
Charge Densities ◽  
Electronic Band Structures

In this paper, we study the optoelectronic properties of quaternary metal chalcogenide semiconductor ABaMQ4 (A = Rb, Cs; M = P, V; and Q = S) compounds using state-of-the-art density functional theory (DFT) with TB-mBJ approximation for the treatment of exchange-correlation energy. In particular, the electronic and optical properties of the relaxed geometries of these compounds are investigated. Our first-principles ab-initio calculations show that the CsBaPS4 and RbBaPS4 compounds have direct bandgaps whereas the CsBaVS4 compound exhibits indirect bandgap nature. Importantly, the theoretically calculated values of the bandgaps of the compounds are consistent with experiment. Furthermore, our analysis of the electronic charge densities of these compounds indicates that the above quaternary chalcogenides have mixed covalent and ionic bonding characters. The effective masses of these compounds are also calculated which provide very useful information about the band structure and transport characteristics of the investigated compounds. Similarly, high absorptivity in the visible and ultraviolet regions of the electromagnetic spectrum possibly predicts and indicates the importance of these materials for potential optoelectronic applications in this range.

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

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...

scholarly journals Structural and Electronic Properties of Orthorhombic Phase Bi2Se3 Based On First-Principles Study

2019 ◽  
Vol 16 (2) ◽  
pp. 77 ◽  
Author(s):  
Muhammad Zamir Mohyedin ◽  
Afiq Radzwan ◽  
Mohammad Fariz Mohamad Taib ◽  
Rosnah Zakaria ◽  
Nor Kartini Jaafar ◽  
...  
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Local Density ◽  
Computer Code ◽  
First Principles Calculation ◽  
Generalized Gradient ◽  
Exchange Correlation ◽  
Percentage Difference ◽  
Structural And Electronic Properties

Bi2Se3 is one of the promising materials in thermoelectric devices and very useful out of environmental concern due to its efficiency to perform at room temperature. Based on the first-principles calculation of density functional theory (DFT) by using CASTEP computer code, structural and electronic properties of Bi2Se3 were investigated. The calculation is conducted within the exchange-correlation of local density approximation (LDA) and generalized gradient approximation within the revision of Perdew-Burke-Ernzerhof (GGA-PBE) functional. It was found that the results are consistent with previous works of theoretical study with small percentage difference. LDA exchange-correlation functional method is more accurate and have a better agreement than GGA-PBE to describe the structural properties of Bi2Se3 which consist of lattice parameters. LDA functional also shown more accurate electronic structure of Bi2Se3 that consist of band structure and density of states (DOS) which consistent with most previous theoretical works with small percentage difference. This study proves the reliability of CASTEP computer code and show LDA exchange-correlation functional is more accurate in describing the nature of Bi2Se3 compared to the other functionals.

First-Principles Study of the New Half-Metallic Ferromagnetic Quaternary-Heusler Alloys NaXNO (X=Ca, Sr, Ba)

SPIN ◽  
2020 ◽  
Vol 10 (03) ◽  
pp. 2050022 ◽  
Author(s):  
K. Belkacem ◽  
Y. Zaoui ◽  
S. Amari ◽  
L. Beldi ◽  
B. Bouhafs
Keyword(s):  
Magnetic Properties ◽  
Density Of States ◽  
First Principles ◽  
Density Functional ◽  
Heusler Alloys ◽  
Exchange Potential ◽  
Energy Calculation ◽  
Full Potential ◽  
Electronic Band ◽  
Half Metallic

The first-principles approach based on density functional theory (DFT) and the full-potential linearized augmented plane-wave method were employed to investigate the structural, elastic, electronic and magnetic properties of Na[Formula: see text]NO ([Formula: see text], Sr and Ba) quaternary half-Heusler alloys. The generalized gradient approximation (GGA) as parameterized by Perdew, Burke and Ernzerhof (PBE) and the modified Becke–Johnson exchange potential were used. As far as we know, we present our results which for the first time quantitatively account for the electronic structures and magnetic properties of Na[Formula: see text]NO ([Formula: see text], Sr and Ba) quaternary half-Heusler alloys. From the total energy calculation using three possible atomic configurations ([Formula: see text], [Formula: see text] and [Formula: see text]), it is found that the Na[Formula: see text]NO ([Formula: see text], Sr and Ba) quaternary half-Heusler alloys are more stable in the ferromagnetic [Formula: see text]-phase. From our estimated elastic constants [Formula: see text], it is found that all the considered Heusler alloys are mechanically stable in the [Formula: see text]-phase. We have also investigated the robustness of the half-metallicity with respect to the variation of lattice constants in these alloys. We have found that these alloys are half-metallic ferromagnets (HMFs) with a magnetic moment of 2[Formula: see text][Formula: see text] per formula unit at their equilibrium volumes. The spin-polarized electronic band structure and density of states of these quaternary half-Heusler alloys calculated by GGA (mBJ-GGA) show that the minority spin channels have metallic nature and the majority spin channels have a semiconductor character with half-metallic gaps of 0.49[Formula: see text]eV (2.17[Formula: see text]eV), 0.72[Formula: see text]eV (2.28[Formula: see text]eV) and 0.96[Formula: see text]eV (2.22[Formula: see text]eV) for NaCaNO, NaSrNO and NaBaNO quaternary half-Heusler alloys, respectively. Analysis of the density of states and the spin charge density of these quaternary alloys indicates that their magnetic moments mainly originate from the strong spin-polarization of 2[Formula: see text] states of N atoms and O atoms.

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