Properties of Liquid As: A First Principles Calculation

1988 ◽  
Vol 141 ◽  
Author(s):  
X.-P. Li ◽  
P.B. Allen ◽  
R. Car ◽  
M. Parrinello
Keyword(s):  
Quantum Theory ◽  
Electronic Properties ◽  
Coordination Number ◽  
First Principles ◽  
Density Functional ◽  
First Principles Calculation ◽  
Structural And Electronic Properties ◽  
Experimental Values

AbstractThe structural and electronic properties of liquid arsenic are calculated using density-functional quantum theory to calculate forces and trajectories of atoms. A semiconducting gap of 0.4 eV is found, and a coordination number of 2.8, close to the experimental values of 0.5 eV and 3. Our results support the existence of a Peierls-type distortion in liquid arsenic.

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

2019 ◽  
Vol 16 (2) ◽  
pp. 77 ◽  
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.

Electronic properties of two-dimensional ZnO atomically sheet on Cu substrate: a first-principles study

2014 ◽  
Vol 28 (26) ◽  
pp. 1450204 ◽  
Author(s):  
Fayyaz Hussain ◽  
M. Imran ◽  
Y. Q. Cai ◽  
Hafeez Ullah ◽  
Abdul Shakoor ◽  
...  
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Schottky Contact ◽  
First Principles Calculation ◽  
Two Dimensional ◽  
Cu Substrate ◽  
Conduction Bands ◽  
Structural And Electronic Properties ◽  
Potential Applications

Bulk ZnO has traditionally been regarded as multifunctional materials for energy and optoelectronics applications. Recently, exploring this material at the nanoscale has been reported and seeking a proper substrate is highly desired. In this work, the structural and electronic properties of graphene like ZnO two-dimensional (2D) monolayer are investigated by first principles calculation based on density functional theory. The alignment of the valence and conduction bands of ZnO with the state of Cu substrate is analyzed. Particularly the attention has been focused on the establishment of a Schottky contact and interfacial charge transfer between the 2D ZnO monolayer and Cu substrate. It is predicted that the electronic charges are accumulated on the Zn and O atoms due to d–d hybridization between Cu and Zn . Our study reveals that the significant interaction between the ZnO and Cu can greatly modify the electronic properties of the ZnO and suggests potential applications in nanoelectronic devices.

First-principles study of the structural and electronic properties of Sr1−xMxSi2 (M=Ca and Ba)

2019 ◽  
Vol 33 (07) ◽  
pp. 1950039
Author(s):  
N. Q. Jiang ◽  
Z. J. Chen ◽  
T. H. Chen
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
First Principles Calculation ◽  
Functional Theory ◽  
Structure Transition ◽  
Ca Doping ◽  
Structural And Electronic Properties ◽  
Frame Work ◽  
Structure Calculations

We investigated the structural and electronic properties of Sr[Formula: see text]M[Formula: see text]Si2 (M[Formula: see text]=[Formula: see text]Ca and Ba) (x[Formula: see text]=[Formula: see text]0, 0.25, 0.5, 0.75 and 1) by the first-principles calculation in the frame work of density-functional theory. It was found that the structure of Sr[Formula: see text]Ca[Formula: see text]Si2 is evidently compressed with increasing the Ca content. On the other hand, the incorporation of Ba cause the swelling crystal structure. A structure transition for Sr[Formula: see text]M[Formula: see text]Si2 (M[Formula: see text]=[Formula: see text]Ca and Ba) from cubic to tetragonal appear when the doping concentration is 0.5. Band structure calculations indicated that the bandgap decrease or even disappear with increasing Ca atoms, which suggesting the transition from the semiconductor to the metal for SrSi2. Whereas, the semiconducting bandgap increases with the incorporation of Ba atoms. Our results imply that the thermoelectric properties of SrSi2-based alloys can be further enhanced by increasing Ca doping content, Ca-doped SrSi2 is a promising thermoelectric material.

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

Catalysts ◽  
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.

First Principles Study on Structural and Electronic Properties of LiFeSO4OH Cathode Material for Lithium Ion Batteries

2014 ◽  
Vol 510 ◽  
pp. 33-38 ◽  
Author(s):  
F.W. Badrudin ◽  
M.S.A. Rasiman ◽  
M.F.M. Taib ◽  
N.H. Hussin ◽  
O.H. Hassan ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Cathode Material ◽  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Electronic Conductivity ◽  
Lithium Ion ◽  
Density Of State ◽  
Functional Theory ◽  
Structural And Electronic Properties

Structural and electronic properties of a new fluorine-free cathode material of polyanionichydroxysulfates, LiFeSO4OH withcaminitestructure are studied using first principles density functional theory. From the calculated result, it reveals that antiferromagnetic configuration is more stable compared to ferromagnetic and non-magnetic configuration. Meanwhile, the density of state calculation divulges that this material exhibited large d-d type of band gap and would behave as a Mott-Hubbard insulator. Thus, this behaviour can lead to poor electronic conductivity.

scholarly journals Structural and electronic properties of the spinel Li4Ti5O12

2019 ◽  
Vol 20 (46) ◽  
pp. 7-12 ◽  
Author(s):  
Sarantuya Lkhagvajav ◽  
Namsrai Tsogbadrakh ◽  
Enkhjargal Enkhbayar ◽  
Sevjidsuren Galsan ◽  
Pagvajav Altantsog
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Experimental Studies ◽  
First Principles Calculations ◽  
X Ray Diffraction ◽  
X Ray ◽  
Structural And Electronic Properties ◽  
Hubbard U ◽  
Uv Visible

In this study, the structure and electronic properties of the spinel compound Li4Ti5O12 (LTO) are investigated both theoretical and experimental methods. The experimental studies of structural and electronic properties were performed by X-ray diffraction and UV-visible spectroscopy. The first principles calculations allowed to establish the relationship between the structure and electronic properties. The spinel type structure of LTO is refined by the Rietveld analysis using the X-ray diffraction (XRD). The band gap of LTO was determined to be 3.55 eV using the UV-visible absorption spectra. The Density functional theory (DFT) augmented without and with the Hubbard U correction (GGA and GGA +U+J0) is used to elucidate the electronic structure of LTO. We have performed systematic studies of the first principles calculations based on the GGA and GGA+U for the crystal structure and electronic properties of spinel LTO. We propose that a Hubbard U correction improves the DFT results.

Crystal Structure and Electronic Properties of Graphite-Like C7N Phase from First-Principles Calculations

2011 ◽  
Vol 268-270 ◽  
pp. 940-945
Author(s):  
Qian Ku Hu ◽  
Hai Yan Han ◽  
Hai Yan Wang ◽  
Qing Hua Wu
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Hexagonal Boron Nitride ◽  
Density Functional Method ◽  
Functional Method ◽  
Stable Phase ◽  
Ambient Conditions ◽  
Electronic Band ◽  
Structural And Electronic Properties

The structural and electronic properties of graphite-like C7N compound have been calculated by using first-principles pseudopotential density functional method for ten possible C7N configurations, which are deduced from graphite and hexagonal boron nitride unit cell. The calculated total energy results show that the configuration C7N-I with AA stacking sequence along the c-axis based on hexagonal BN structure has been shown to be the most stable structure. From the calculated electronic band structures and electron density of states, the monolayer and bulk phase of C7N are expected to show insulating and metal states, respectively. The graphite-like C7N phases have been predicted to be a stable phase at ambient conditions by formation energy and elastic constant calculations. A critical pressure of about 41 GPa is expected for a synthesis of cubic C7N phase from this graphite-like C7N.

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