Bi vacancy formation in BiFeO3 epitaxial thin films under compressive (001)-strain from first principles

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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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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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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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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Structure-activity relationships in the production of olefins from alcohols and ethers: a first-principles theoretical study

Catalysis Science & Technology ◽

10.1039/c5cy00925a ◽

2015 ◽

Vol 5 (9) ◽

pp. 4547-4555 ◽

Cited By ~ 14

Author(s):

Pavlo Kostetskyy ◽

Giannis Mpourmpakis

Keyword(s):

Density Functional Theory ◽

Dft Calculations ◽

Lewis Acid ◽

First Principles ◽

Density Functional ◽

Theoretical Study ◽

Functional Theory ◽

Structure Activity Relationships ◽

Structure Activity

Olefin formation pathways on Lewis acid (LA) sites of Al2O3, Ga2O3 and In2O3 and gallium- and indium-doped alumina were investigated using Density Functional Theory (DFT) calculations.

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Lowest Energy Structures and Electronic Properties of Small Molybdenum Clusters

Materials Science Forum ◽

10.4028/www.scientific.net/msf.494.79 ◽

2005 ◽

Vol 494 ◽

pp. 79-82 ◽

Cited By ~ 2

Author(s):

V. Koteski ◽

Bozidar Cekić ◽

N. Novaković ◽

J. Belošević-Čavor

Keyword(s):

Density Functional Theory ◽

Dft Calculations ◽

Electronic Properties ◽

First Principles ◽

Cluster Size ◽

Density Functional ◽

Theoretical Data ◽

Binding Energies ◽

Functional Theory ◽

Average Bond

The structural and geometric properties of small Mo clusters are studied by means of first principles density functional theory (DFT) calculations with planewaves and pseudopotentials. The lowest energy structures of Mon (n=2-6) clusters are determined. The evolution of electronic properties with increasing cluster size is discussed. The geometric structure, average bond lengths, and binding energies of the lowest energy isomers are reported and the results are compared with the available experimental and theoretical data.

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The effect of substitutional doping on Cu vacancy formation in Cu2O(111): A density functional theory study

Physical Chemistry Chemical Physics ◽

10.1039/d1cp00159k ◽

2021 ◽

Author(s):

Ellaine Rose A. Beronio ◽

Ivy R. Colambo ◽

Allan Abraham Bustria Padama

Keyword(s):

Density Functional Theory ◽

Dft Calculations ◽

Density Functional ◽

Vacancy Formation ◽

Density Functional Theory Study ◽

Functional Theory ◽

Substitutional Doping

Using density functional theory (DFT) calculations, we examine the effect of substitutional doping on the formation of Cu vacancies in Cu2O(111). Upon replacing coordinatively-unsaturated O with other elements (N, F,...

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Monolayer Janus Te2Se-based gas sensor to detect SO2 and NOx: a first-principles study

Physical Chemistry Chemical Physics ◽

10.1039/d0cp05750a ◽

2021 ◽

Author(s):

Bao Zhu ◽

Kai Zheng ◽

Xianping Chen ◽

Jian Qiu ◽

Haojie Guo ◽

...

Keyword(s):

Density Functional Theory ◽

Dft Calculations ◽

Gas Sensor ◽

First Principles ◽

Density Functional ◽

Functional Theory ◽

First Principles Study ◽

Gas Molecules

In this study, the adsorption of gas molecules, such as O2, NH3, CO, CO2, H2O, NOx (x = 1, 2) and SO2, on Janus Te2Se monolayer has been investigated by means of density functional theory (DFT) calculations.

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First-principles study of the cubic CaHfO3 (001) surface

International Journal of Modern Physics B ◽

10.1142/s021797921650168x ◽

2016 ◽

Vol 30 (24) ◽

pp. 1650168 ◽

Cited By ~ 5

Author(s):

Kun Yang ◽

Yanqing He ◽

Li Yao ◽

Yi Cheng ◽

Guiqiu Wang ◽

...

Keyword(s):

Density Functional Theory ◽

Dft Calculations ◽

First Principles ◽

Electronic Structures ◽

Lower Energy ◽

Density Functional ◽

Functional Theory ◽

First Principles Study

The geometric and electronic structures of the cubic CaHfO3 (001) surfaces have been studied using first-principles density functional theory (DFT) calculations. Two different terminations, CaO- and HfO2-terminated surfaces, were investigated. It has been found that Ca atom has the largest relaxation for both kinds of terminations, and the surface rumpling of the CaO termination is far more prominent than that of the HfO2-terminated surface. Both the bandgaps of the CaO- and HfO2-terminated surfaces were calculated to be smaller than that of the CaHfO3 bulk. It was also shown that the CaO-terminated surface has a lower energy than the HfO2-terminated surface.

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

RSC Advances ◽

10.1039/c6ra28180j ◽

2017 ◽

Vol 7 (20) ◽

pp. 12382-12390 ◽

Cited By ~ 23

Author(s):

U. P. Gawai ◽

U. P. Deshpande ◽

B. N. Dole

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

Dft Calculations ◽

First Principles ◽

Density Functional ◽

Longitudinal Optical ◽

Plasmon Coupling ◽

Longitudinal Optical Phonon ◽

Functional Theory ◽

Structural And Electronic Properties

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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