A study on the synthesis, longitudinal optical phonon–plasmon coupling and electronic structure of Al doped ZnS nanorods

First principles density functional theory (DFT) calculations were employed to study the structural and electronic properties of pure and Al doped ZnS nanorods.

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Band-gap tuning of graphene by Be doping and Be, B co-doping: a DFT study

RSC Advances ◽

10.1039/c5ra08061d ◽

2015 ◽

Vol 5 (69) ◽

pp. 55762-55773 ◽

Cited By ~ 40

Author(s):

Saif Ullah ◽

Akhtar Hussain ◽

WaqarAdil Syed ◽

Muhammad Adnan Saqlain ◽

Idrees Ahmad ◽

...

Keyword(s):

Density Functional Theory ◽

Dft Calculations ◽

First Principles ◽

Density Functional ◽

Functional Theory ◽

Co Doping ◽

Structural And Electronic Properties ◽

Doped Graphene ◽

Band Gap Tuning ◽

Co Doped

First-principles density functional theory (DFT) calculations were carried out to investigate the structural and electronic properties of beryllium (Be) doped and, Be with boron (B) co-doped graphene systems.

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Prediction of Beryllium Clusters from First Principles: Be17 as a Promising New Material for Water Splitting

Physical Chemistry Chemical Physics ◽

10.1039/d1cp02513a ◽

2021 ◽

Author(s):

Behnaz Abyaz ◽

Zabiollah Mahdavifar ◽

Georg Schreckenbach ◽

Yang Gao

Keyword(s):

Density Functional Theory ◽

Dft Calculations ◽

Water Splitting ◽

First Principles ◽

Density Functional ◽

Global Minimum ◽

Functional Theory ◽

New Material ◽

Universal Structure

Evolutionary searches using the USPEX method (Universal Structure Predictor: Evolutionary Xtallography) combined with density functional theory (DFT) calculations were performed to obtain the global minimum structures of beryllium (Ben, n=3-25)...

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First-principles study of static displacements in Fe-Pd magnetic shape-memory alloys

MRS Proceedings ◽

10.1557/proc-1200-g04-04 ◽

2009 ◽

Vol 1200 ◽

Cited By ~ 1

Author(s):

Markus E. Gruner

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

First Principles ◽

Density Functional ◽

First Principles Calculations ◽

Magnetic Shape Memory ◽

Magnetic Shape Memory Alloys ◽

Functional Theory ◽

Lennard Jones ◽

Theory Comparison

AbstractThis contribution reports static ionic displacements in ferromagnetic disordered Fe70Pd30 alloys obtained by relaxation of the ionic positions of a 108-atom supercell within the framework of density functional theory. Comparison with a simple statistical model based on Lennard-Jones pair interactions reveals that these displacements are significantly larger than can be explained by the different sizes of the elemental constituents. The discrepancies are presumably related to collective displacements of the Fe atoms. Corresponding distortions are experimentally observed for ordered Fe3Pt and predicted by first-principles calculations for all ordered Fe-rich L12 alloys with Ni group elements and originate from details of the electronic structure at the Fermi level.

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First-principles insights into ammonia decomposition on MoN (0001) surface

New Journal of Chemistry ◽

10.1039/d1nj02421c ◽

2021 ◽

Author(s):

kun yuan ◽

pengju hao ◽

Xiaolin Li ◽

Yang Zhou ◽

jiangbo zhang ◽

...

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

Surface Energy ◽

Geometric Structure ◽

First Principles ◽

Density Functional ◽

Slab Model ◽

Ammonia Adsorption ◽

Functional Theory ◽

Dehydrogenation Mechanism

Density functional theory (DFT) and periodic slab model were used to study the geometric structure, electronic structure and dehydrogenation mechanism of ammonia adsorption on MoN (0001) surface. The surface energy...

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Low-dimensional HfS2 as SO2 adsorbent and gas sensor: Effect of water and sulfur vacancies

Physical Chemistry Chemical Physics ◽

10.1039/d1cp04069c ◽

2021 ◽

Author(s):

Amina Bouheddadj ◽

Tarik Ouahrani ◽

Gbèdodé Wilfried KANNHOUNON ◽

Boufatah Reda ◽

Sumeya Bedrane ◽

...

Keyword(s):

Climate Change ◽

Density Functional Theory ◽

Dft Calculations ◽

Gas Sensor ◽

First Principles ◽

Density Functional ◽

Two Dimensional ◽

Functional Theory ◽

Sensor Effect ◽

Low Dimensional

First-principles based on density functional theory (DFT) calculations were performed to investigate the interaction of two-dimensional (2D) HfS2 with SO2, a harmful gas with implications for climate change. In particular,...

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HfS2 and TiS2 Monolayers with Adsorbed C, N, P Atoms: A First Principles Study

Catalysts ◽

10.3390/catal10010094 ◽

2020 ◽

Vol 10 (1) ◽

pp. 94

Author(s):

Mailing Berwanger ◽

Rajeev Ahuja ◽

Paulo Cesar Piquini

Keyword(s):

Density Functional Theory ◽

Electronic Properties ◽

Molecular Species ◽

First Principles ◽

Density Functional ◽

2D Materials ◽

Metallic Behavior ◽

Functional Theory ◽

Structural And Electronic Properties ◽

Localized Levels

First principles density functional theory was used to study the energetic, structural, and electronic properties of HfS 2 and TiS 2 materials in their bulk, pristine monolayer, as well as in the monolayer structure with the adsorbed C, N, and P atoms. It is shown that the HfS 2 monolayer remains a semiconductor while TiS 2 changes from semiconductor to metallic behavior after the atomic adsorption. The interaction with the external atoms introduces localized levels inside the band gap of the pristine monolayers, significantly altering their electronic properties, with important consequences on the practical use of these materials in real devices. These results emphasize the importance of considering the interaction of these 2D materials with common external atomic or molecular species.

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Tunable electronic structure and magnetic moment in C2N nanoribbons with different edge functionalization atoms

Physical Chemistry Chemical Physics ◽

10.1039/c7cp01359k ◽

2017 ◽

Vol 19 (23) ◽

pp. 15021-15029 ◽

Cited By ~ 7

Author(s):

Yusheng Wang ◽

Nahong Song ◽

Min Jia ◽

Dapeng Yang ◽

Chikowore Panashe ◽

...

Keyword(s):

Density Functional Theory ◽

Magnetic Properties ◽

Electronic Structure ◽

Magnetic Moment ◽

First Principles ◽

Density Functional ◽

First Principles Calculations ◽

Functional Theory ◽

Electronic And Magnetic Properties

First principles calculations based on density functional theory were carried out to study the electronic and magnetic properties of C2N nanoribbons (C2NNRs).

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A STUDY ON STRAIN AFFECTING ELECTRONIC STRUCTURE OF WURTZITE ZnO BY FIRST PRINCIPLES

Modern Physics Letters B ◽

10.1142/s0217984909020540 ◽

2009 ◽

Vol 23 (19) ◽

pp. 2339-2352 ◽

Cited By ~ 6

Author(s):

LI BIN SHI ◽

SHUANG CHENG ◽

RONG BING LI ◽

LI KANG ◽

JIAN WEI JIN ◽

...

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

Band Structure ◽

Valence Band ◽

Density Of States ◽

First Principles ◽

Density Functional ◽

Functional Theory ◽

Electron Density Difference ◽

Different Strains

Density of states and band structure of wurtzite ZnO are calculated by the CASTEP program based on density functional theory and plane-wave pseudopotential method. The calculations are carried out in axial and unaxial strains, respectively. The results of density of states in different strains show that the bottom of the conduction band is always dominated by Zn 4s, and the top of valence band is always dominated by O 2p. The variation of the band gap calculated from band structure is also discussed. In addition, p-d repulsion is used in investigating the variation of the top of the valence band in different strains and the results can be verified by electron density difference.

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Tuning the electronic structure properties of MoS2 monolayers with carbon doping

Physical Chemistry Chemical Physics ◽

10.1039/c9cp00980a ◽

2019 ◽

Vol 21 (21) ◽

pp. 11168-11174 ◽

Cited By ~ 2

Author(s):

Wiliam Ferreira da Cunha ◽

Ramiro Marcelo dos Santos ◽

Rafael Timóteo de Sousa Júnior ◽

Renato Batista Santos ◽

Geraldo Magela e Silva ◽

...

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

Electronic Properties ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Carbon Doping ◽

Functional Theory ◽

Structural And Electronic Properties ◽

Mos2 Monolayers ◽

Structure Properties

The structural and electronic properties of MoS2 sheets doped with carbon line domains are theoretically investigated through density functional theory calculations.

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A first principles study of H2S adsorption and decomposition on a Ge(100) surface

RSC Advances ◽

10.1039/c4ra08887e ◽

2015 ◽

Vol 5 (5) ◽

pp. 3825-3832 ◽

Cited By ~ 4

Author(s):

Tsung-Fan Teng ◽

Santhanamoorthi Nachimuthu ◽

Wei-Hsiu Hung ◽

Jyh-Chiang Jiang

Keyword(s):

Density Functional Theory ◽

Dft Calculations ◽

First Principles ◽

Density Functional ◽

Reaction Paths ◽

Functional Theory ◽

First Principles Study ◽

H2s Adsorption

We employed density functional theory (DFT) calculations to examine the adsorption configurations and possible reaction paths for H2S on a Ge(100) surface.

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