scholarly journals Hydrogenated derivatives of hexacoordinated metallic Cu2Si monolayer

RSC Advances ◽  
2018 ◽  
Vol 8 (70) ◽  
pp. 39976-39982 ◽  
Author(s):  
E. Unsal ◽  
F. Iyikanat ◽  
H. Sahin ◽  
R. T. Senger
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Surface Functionalization ◽  
First Principles ◽  
Density Functional ◽  
First Principles Calculations ◽  
Hydrogen Atoms ◽  
Functional Theory ◽  
Derivatives Of

Herein, we carried out first-principles calculations based on density functional theory to investigate the effects of surface functionalization with hydrogen atoms on structural, dynamical and electronic properties of Cu2Si monolayer.

scholarly journals Carrier-mediated ferromagnetism in two-dimensional PtS2

RSC Advances ◽  
2020 ◽  
Vol 10 (2) ◽  
pp. 952-957 ◽  
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.

scholarly journals Me-graphane: tailoring the structural and electronic properties of Me-graphene via hydrogenation

2021 ◽  
Author(s):  
Enesio Marinho Jr ◽  
Pedro Alves da Silva Autreto
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Large Family ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Structural And Electronic Properties ◽  
Potential Applications

Graphene-based materials (GBMs) are a large family of materials that have attracted great interest due to potential applications. In this work, we applied first-principles calculations based on density functional theory...

First-Principles Calculations on Resistance and Electronic Properties of H2 Adsorption on CoO-SnO2 Heterojunction Surface

2021 ◽  
Author(s):  
Xia Yun He ◽  
Jing Li ◽  
Lin Tao ◽  
Shuai Nie ◽  
Timing Fang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Synergistic Effect ◽  
Metal Oxides ◽  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Pure Metal ◽  
First Principles Calculations ◽  
Functional Theory ◽  
H2 Adsorption

Compared with pure metal oxides, heterojunction greatly changes the response to gas by the synergistic effect of interface. In this work, density functional theory was used to reveal the adsorption...

First-principles calculations for the structural and electronic properties of GaAs1−xPx nanowires

2016 ◽  
Vol 27 (03) ◽  
pp. 1650035 ◽  
Author(s):  
Rezek Mohammad ◽  
Şenay Katırcıoğlu
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Band Gaps ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Quantum Size ◽  
Zinc Blende ◽  
Structural And Electronic Properties

Structural stability and electronic properties of GaAs[Formula: see text]P[Formula: see text] ([Formula: see text]) nanowires (NWs) in zinc-blende (ZB) ([Formula: see text] diameter [Formula: see text][Formula: see text]Å) and wurtzite (WZ) ([Formula: see text][Formula: see text]Å) phases are investigated by first-principles calculations based on density functional theory (DFT). GaAs ([Formula: see text]) and GaP ([Formula: see text]) compound NWs in WZ phase are found energetically more stable than in ZB structural ones. In the case of GaAs[Formula: see text]P[Formula: see text] alloy NWs, the energetically favorable phase is found size and composition dependent. All the presented NWs have semiconductor characteristics. The quantum size effect is clearly demonstrated for all GaAs[Formula: see text]P[Formula: see text] ([Formula: see text]) NWs. The band gaps of ZB and WZ structural GaAs compound NWs with [Formula: see text] diameter [Formula: see text][Formula: see text]Å and [Formula: see text][Formula: see text]Å, respectively are enlarged by the addition of concentrations of phosphorus for obtaining GaAs[Formula: see text]P[Formula: see text] NWs proportional to the x values around 0.25, 0.50 and 0.75.

scholarly journals Tunable electronic properties of partially edge-hydrogenated armchair boron–nitrogen–carbon nanoribbons

2018 ◽  
Vol 20 (15) ◽  
pp. 10345-10358 ◽  
Author(s):  
Naresh Alaal ◽  
Nikhil Medhekar ◽  
Alok Shukla
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Boron Nitrogen

We employ a first-principles calculations based density-functional-theory (DFT) approach to study the electronic properties of partially and fully edge-hydrogenated armchair boron–nitrogen–carbon (BNC) nanoribbons (ABNCNRs), with widths between 0.85 nm to 2.3 nm.

Enhanced carrier mobility and tunable electronic properties in α-tellurene monolayer via an α-tellurene and h-BN heterostructure

2020 ◽  
Vol 22 (11) ◽  
pp. 6434-6440 ◽  
Author(s):  
Xiaolin Cai ◽  
Xingtao Jia ◽  
Yujin Liu ◽  
Liwei Zhang ◽  
Weiyang Yu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
First Principles ◽  
Carrier Mobility ◽  
Density Functional ◽  
First Principles Calculations ◽  
Functional Theory

Using first-principles calculations within density functional theory, we explore the electronic properties of the α-tellurene/h-BN (Te/BN) heterostructure.

Mechanical and Electronic Properties of P42/mnm Silicon Carbides

2016 ◽  
Vol 71 (5) ◽  
pp. 387-396 ◽  
Author(s):  
Quan Zhang ◽  
Qun Wei ◽  
Haiyan Yan ◽  
Qingyang Fan ◽  
Xuanmin Zhu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Electronic Structure Calculations ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Silicon Carbides ◽  
Structure Calculations

AbstractTwo new phases of Si8C4 and Si4C8 with the P42/mnm symmetry are proposed. Using first principles calculations based on density functional theory, the structural, elastic, and electronic properties of Si8C4 and Si4C8 are studied systematically. Both Si8C4 and Si4C8 are proved to be mechanically and dynamically stable. The elastic anisotropies of Si8C4 and Si4C8 are studied in detail. Electronic structure calculations show that Si8C4 and Si4C8 are indirect semiconductors with the band gap of 0.74 and 0.15 eV, respectively.

Benefits of Ga, Ge and As substitution in Li2FeSiO4: a first-principles exploration of the structural, electrochemical and capacity properties

2020 ◽  
Vol 22 (26) ◽  
pp. 14712-14719
Author(s):  
Xiaotong Yan ◽  
Yuhua Hou ◽  
Shouhong Zheng ◽  
Youlin Huang ◽  
Wei Li ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
First Principles Calculations ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Generalized Gradient Approximation ◽  
Electrochemical Capacity ◽  
Fe Substitution

Herein, the feasibility of Fe substitution by Ga, Ge and As in Li2FeSiO4 in modulating its structural, mechanical, electrochemical, capacity and electronic properties was systematically studied via first-principles calculations based on density functional theory within the generalized gradient approximation with Hubbard corrections (GGA+U).

First-principles calculations of structural, mechanical and electronic properties of TiNi-X (X=C, Si, Ge, Sn, Pb) alloys

2019 ◽  
Vol 33 (16) ◽  
pp. 1950167
Author(s):  
Dan Hong ◽  
Wei Zeng ◽  
Zhao Xin ◽  
Fu-Sheng Liu ◽  
Bin Tang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Mechanical Stability ◽  
Main Group ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Main Group Elements ◽  
Lattice Constants

We adopted the first-principles calculations within density functional theory (DFT) to investigate the structures, elastic, and electronic properties of ternary TiNi-X alloys with different four main-group elements by using the CASTEP code. The lattice constants and volumes increase gradually from C to Pb. The mechanical stability has been discussed by utilizing the criteria. All alloys are mechanically stable except TiNiPb. The values of Young’s modulus gradually decreased. Oppositely, the values of [Formula: see text]/[Formula: see text] and [Formula: see text] are increased, respectively. The ductility/brittleness of alloys is distinct. In addition, the width of pseudogap is gradually decreased, which is consistent with hardness, showing that the covanlency of TiNi-X alloys is decreased. Similarly, these properties of the remaining alloys are also discussed and results are stated in the paper.

Adsorption of Methane on the (100) Surface of MgO: Insight into Surface-Adsorbate and Adsorbate-Adsorbate Interactions from First-Principles Calculations

2006 ◽  
Vol 928 ◽  
Author(s):  
Michael L Drummond ◽  
Bobby G Sumpter ◽  
William A Shelton ◽  
John Z Larese
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Nearest Neighbor ◽  
Energy Structure ◽  
First Principles Calculations ◽  
Hydrogen Atoms ◽  
Functional Theory ◽  
Adsorption Of Methane ◽  
Insight Into

ABSTRACTFirst principles calculations using density functional theory (DFT) are reported for two layers of methane adsorbed on the (100) surface of MgO. The lowest energy structure determined has a first layer with C2v methanes adsorbed above magnesium atoms, with hydrogen atoms pointed towards neighboring oxygen atoms, and a rotation of 90° in between each neighboring methane. The second layer methane layer has a similar structure, except the hydrogen atoms are directed towards nearest neighbor magnesium atoms. It is found that the structure of the first layer has a large effect on the relative energies of proposed bilayer structures, as does the calculated separation between the two layers of methane. Competing roles of surface-adsorbate and adsorbate-adsorbate interactions are also discussed.

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