First-Principles Calculations of Pd/Au(100) Interfaces with Adsorbates

Atomic and electronic structures of H-adsorbed Pd overlayers on Au(100) substrates have been studied by first-principles calculations. The geometric strain effects change the electronic structure and local reactivity of the surface. The lattice strained Pd overlayers on Au surfaces have larger adsorption energies for atomic hydrogen than the unstrained Pd slabs. Adsorption energies for several adsorption sites on the models with different numbers of Pd overlayers have been analyzed from the viewpoints of strains and H-Pd and H-substrate interactions.

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Effect of Zn doping on phase transition and electronic structures of Heusler-type Pd2Cr-based alloys: from normal to all-d-metal Heusler

RSC Advances ◽

10.1039/d0ra02951c ◽

2020 ◽

Vol 10 (30) ◽

pp. 17829-17835

Author(s):

Xiaotian Wang ◽

Mengxin Wu ◽

Tie Yang ◽

Rabah Khenata

Keyword(s):

Phase Transition ◽

Electronic Structure ◽

First Principles ◽

Electronic Structures ◽

Heusler Alloys ◽

First Principles Calculations ◽

Zn Doping

By first-principles calculations, for Heusler alloys Pd2CrZ (Z = Al, Ga, In, Tl, Si, Sn, P, As, Sb, Bi, Se, Te, Zn), the effect of Zn doping on their phase transition and electronic structure has been studied in this work.

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First-principles study on the effects of N and Al doping on the mechanical properties and electronic structures of TiC

RSC Advances ◽

10.1039/d0ra06630c ◽

2020 ◽

Vol 10 (60) ◽

pp. 36295-36302

Author(s):

Zhinan Cao ◽

Na Jin ◽

Jinwen Ye ◽

Xu Du ◽

Ying Liu

Keyword(s):

Mechanical Properties ◽

Electronic Structure ◽

Plane Wave ◽

First Principles ◽

Electronic Structures ◽

First Principles Calculations ◽

Al Doping ◽

First Principles Study

First-principles calculations are carried out by DFT within the CASTEP plane wave code to investigate the mechanical properties and electronic structure of N and Al doped TiC.

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First principles study of IIIA atoms adsorbed on ZnO (0001) surface and the applications in optoelectronic devices

Journal of Physics Conference Series ◽

10.1088/1742-6596/2083/2/022002 ◽

2021 ◽

Vol 2083 (2) ◽

pp. 022002

Author(s):

Haifeng Zhang ◽

Caiping Cheng ◽

Bin Wang

Keyword(s):

Electronic Structure ◽

Band Gap ◽

First Principles ◽

Electronic Structures ◽

Formation Energy ◽

Optoelectronic Devices ◽

Adsorption Behavior ◽

Binding Ability ◽

Impurity States ◽

Adsorption Sites

Abstract First principles method is used to study the adsorption behavior, formation energy and electronic structure of IIIA (B, Al, Ga, In) atoms adsorbed on Top, T4 and H3 sites of ZnO (0001) surface. The date shows that the formation energy of B, Al, Ga and In atoms adsorbed on Top site is highest, then followed by T4 site, and H3 is a more stable adsorption site. With the periodic increase of B, Al, Ga and In atoms, the formation energy of corresponding models decreases gradually, and the binding ability with O atoms also decreases gradually. The electronic structure of ZnO (0001) surface is sensitive to the adsorption sites. When these atoms are adsorbed on Top sites, the electronic structures of B-Top, Al-Top, Ga-Top and In-Top models have a little change compared with ZnO (0001) surface. However, when these atoms are adsorbed on T4 and H3 sites, the impurity states appear on the VBM, which narrowing the band gap of the corresponding models.

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Electronic Structure of Fluorine-Substituted YBa2Cu3O7 Superconductor

MRS Proceedings ◽

10.1557/proc-99-403 ◽

1987 ◽

Vol 99 ◽

Cited By ~ 1

Author(s):

W. Y. Ching ◽

Yongnian Xu ◽

K. W. Wong

Keyword(s):

Electronic Structure ◽

First Principles ◽

Electronic Structures ◽

First Principles Calculations ◽

Yba2cu3o7 Superconductor

ABSTRACTThe electronic structures of fluorine-substituted YBa2Cu3O7. crystals are studied by means of first-principles calculations. The most likely site of substitution is 0(1) and the most unlikely site is 0(4).

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First-principles study of the electronic structure and thermoelectric properties of LaOBiCh2 (Ch=S, Se)

Modern Physics Letters B ◽

10.1142/s0217984917502657 ◽

2017 ◽

Vol 31 (29) ◽

pp. 1750265 ◽

Cited By ~ 5

Author(s):

Guangtao Wang ◽

Dongyang Wang ◽

Xianbiao Shi ◽

Yufeng Peng

Keyword(s):

Electronic Structure ◽

Thermoelectric Properties ◽

First Principles ◽

Electronic Structures ◽

Figure Of Merit ◽

Transport Theory ◽

First Principles Calculations ◽

Boltzmann Transport ◽

Boltzmann Transport Theory ◽

Better Than

We studied the crystal and electronic structures of LaOBiSSe and LaOBiSeS using first-principles calculations and confirmed that the LaOBiSSe (S atoms on the top of BiCh2 layer and Se atoms in the inner of it) is the stable structure. Then we calculate the thermoelectric properties of LaOBiSSe using the standard Boltzmann transport theory. The in-plane thermoelectric performance are better than that along the c-axis in this n-type material. The in-plane power factor [Formula: see text] of n-type LaOBiSSe is as high as 12 [Formula: see text]W/cmK2 at 900 K with figure of merit ZT = 0.53 and [Formula: see text]. The ZT maximum appears around [Formula: see text] in a wide temperature region. The results indicate that LaOBiSSe is a 2D material with good thermal performance in n-type doping.

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Vacancy induced Jahn–Teller distortion in silicon and its influence to the electronic structure

Modern Physics Letters B ◽

10.1142/s0217984915501365 ◽

2015 ◽

Vol 29 (24) ◽

pp. 1550136

Author(s):

Shuying Zhong ◽

Xueling Lei ◽

Lang Zhou

Keyword(s):

Electronic Structure ◽

Charge Density ◽

First Principles ◽

Electronic Structures ◽

Crystalline Silicon ◽

First Principles Calculations ◽

Teller Distortion ◽

Jahn Teller ◽

The Difference ◽

Jahn Teller Distortion

Atomic and electronic structures of monovacancy (V1), divacancy (V2) and ring hexavacancy (V6) in crystalline silicon are studied using first-principles calculations in periodic supercells. Our results show that the V6 defect is the most stable among V1, V2 and V6 defects, and the V2-RB structure is a little more stable than the V2-LP structure due to lower vacancy formation energy. Furthermore, it is found that both V1 and V2 undergo the Jahn–Teller (JT) distortion while V6 does not. As a result, V1 and V2 have deep levels in the gap which mainly come from the neighboring atoms to vacancy. V6 has tailing bands in the gap, and so has a more stable electronic structure than V1 and V2. In addition, the JT distortion also reflects in the band decomposed charge density and the difference charge density.

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First-principles investigation of possible martensitic transformation and magnetic properties of Heusler-type Pt2-xMn1+xIn alloys

Functional Materials Letters ◽

10.1142/s1793604715500642 ◽

2015 ◽

Vol 08 (06) ◽

pp. 1550064 ◽

Cited By ~ 3

Author(s):

Lin Feng ◽

Wenxing Zhang ◽

Enke Liu ◽

Wenhong Wang ◽

Guangheng Wu

Keyword(s):

Magnetic Properties ◽

Phase Transformation ◽

Electronic Structure ◽

Martensitic Transformation ◽

Phase Stability ◽

First Principles ◽

Electronic Structures ◽

First Principles Calculations ◽

Magnetic Structures

The phase stability, electronic structure and magnetism of Pt 2-x Mn 1+x In (x = 0, 0.25, 0.5, 0.75, 1) alloys are studied by first-principles calculations. The possible magnetic martensitic transformation in this series has been investigated. For all the five compounds, the energy minimums occur around c/a = 1.30, and the energy differences between the austenitic and martensitic phases are large enough to overcome the resistance of phase transformation. By comparing the electronic structures of austenitic and martensitic phases, we can find that the phase stability is enhanced by the martensitic transformation. The magnetic structures of the austenitic and martensitic phases are also discussed.

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Electronic structure of molecular hydrogen in MoS2 nanopores

Journal of Physics Condensed Matter ◽

10.1088/1361-648x/ac3307 ◽

2021 ◽

Author(s):

Murilo Kendjy ◽

Andreia Luisa da Rosa ◽

Th. Frauenheim

Keyword(s):

Electronic Structure ◽

First Principles ◽

Molecular Hydrogen ◽

High Selectivity ◽

Hydrogen Adsorption ◽

Gas Sensing ◽

First Principles Calculations ◽

Dna Translocation ◽

Metallic Behavior ◽

Adsorption Energies

Abstract Atom controlled sub-nanometer MoS2 pores have been recently fabricated with promising applications, such gas sensing, hydrogen storage and DNA translocation. In this work we carried out ﬁrst-principles calculations of hydrogen adsorption in tiny MoS2 nanopores. Some of the pores show metallic behavior whereas others have a sizeable band gap. Whereas adsorption of molecular hydrogen on bare pores are dominated by physisorption, adsorption in the nanopores show chemisorption behavior with high selectivity depending on the pore inner termination. Finally, we show that functionalization with copper atoms leads to does not improve digniﬁcantly the adsorption energies of selected pores.selected pores.

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