First-principles density functional calculation of mechanical, thermodynamic and electronic properties of CuIn and Cu2In crystals

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...

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

Physical Chemistry Chemical Physics ◽

10.1039/c4cp01762e ◽

2014 ◽

Vol 16 (27) ◽

pp. 14096-14107 ◽

Cited By ~ 38

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.

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

Physical Chemistry Chemical Physics ◽

10.1039/d1cp03989j ◽

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...

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

Scientific Research Journal ◽

10.24191/srj.v16i2.6359 ◽

2019 ◽

Vol 16 (2) ◽

pp. 77 ◽

Cited By ~ 1

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.

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Virtual-crystal approach to aluminum-avoidance materials: A first-principles density-functional calculation of micas

Physical Review B ◽

10.1103/physrevb.85.224203 ◽

2012 ◽

Vol 85 (22) ◽

Cited By ~ 3

Author(s):

Shigeru Suehara ◽

Hirohisa Yamada ◽

Taizo Sasaki

Keyword(s):

First Principles ◽

Density Functional ◽

Density Functional Calculation

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The evolution of the structure and electronic properties of the fullerene derivatives C60（CF3）n(n=2, 4, 6, 10): A density functional calculation

Acta Physica Sinica ◽

10.7498/aps.58.2675 ◽

2009 ◽

Vol 58 (4) ◽

pp. 2675

Author(s):

Tang Chun-Mei ◽

Chen Xuan ◽

Deng Kai-Ming ◽

Hu Feng-Lan ◽

Huang De-Cai ◽

...

Keyword(s):

Electronic Properties ◽

Density Functional ◽

Density Functional Calculation ◽

Fullerene Derivatives

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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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