Barrier to Migration of the Intrinsic Defects in Silicon in Different Charged System Using First-principles Calculations

2005 ◽  
Vol 864 ◽  
Author(s):  
Jinyu Zhang
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
First Principles Calculations ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Diffusion Behavior ◽  
Generalized Gradient Approximation ◽  
Charged System ◽  
And Diffusion

AbstractUsing density functional theory (DFT) calculations within the generalized gradient approximation (GGA), we have investigated the structure, energies and diffusion behavior of Si defects including interstitial, vacancy, FFCD and divacancy in various charged states.

THERMAL PROPERTIES OF THE XB2(X = Ag, Au) COMPOUNDS: A FIRST-PRINCIPLES STUDY

2013 ◽  
Vol 27 (12) ◽  
pp. 1350046
Author(s):  
HAVVA BOGAZ OZISIK ◽  
KEMAL COLAKOGLU ◽  
ENGIN DELIGOZ
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Debye Model ◽  
First Principles Calculations ◽  
Correlation Effects ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Exchange Correlation ◽  
Generalized Gradient Approximation

The thermodynamic properties of AgB 2 and AuB 2 compounds in AlB 2 and OsB 2-type structures are investigated from first-principles calculations based on density functional theory (DFT) using projector augmented waves (PAW) potentials within the generalized gradient approximation (GGA) for modeling exchange-correlation effects, respectively. Specifically, using the quasi-harmonic Debye model, the effects of pressure and temperature, up to 100 GPa and 1400 K, on the bulk modulus, Debye temperature, thermal expansion, heat capacity and the Grüneisen parameter are calculated successfully and trends are discussed.

First Principles Calculations of Magnetic Properties of LaMnO3 and La2/3 Al1/3 MnO3 Perovskite Manganites

2015 ◽  
Vol 754-755 ◽  
pp. 766-769
Author(s):  
A. Chik ◽  
S. Saad ◽  
F. Che Pa ◽  
C.K. Yeoh ◽  
R.M. Zaki
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
First Principles ◽  
Density Functional ◽  
Magnetic Moments ◽  
Perovskite Manganites ◽  
First Principles Calculations ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Generalized Gradient Approximation

The magnetic properties of the perovskite manganites LaMnO3(LMO) and La2/3Al1/3MnO3(LAMO) was presented. The calculations were made within density functional theory and generalized-gradient approximation (GGA) exchange correlations energy. It was found that LAMO exhibit magnetic properties and stabilizes in antiferromagnetic structure. However cell magnetization and magnetic moments reduce with inclusion of Al dopant.

Behavior of Si Interstitials and Boron-Interstitial Pairs at the Si/SiO2 Interface

2004 ◽  
Vol 810 ◽  
Author(s):  
Taras A. Kirichenko ◽  
Decai Yu ◽  
Sanjay K. Banerjee ◽  
Gyeong S. Hwang
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Valuable Insight ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Diffusion Behavior ◽  
Generalized Gradient Approximation ◽  
And Diffusion ◽  
Insight Into

ABSTRACTUsing density functional theory calculations within the generalized gradient approximation, we have investigated the structure, energetics, bonding, and diffusion behavior of Si interstitials and boron-interstitial pairs at the Si/SiO2 interface. We find that interstitials are significantly stabilized at the Si/SiO2 interface and prefer to reside on the SiO2 side rather than the Si side. Due to the interstitial stabilization, boron-interstitial pairs are likely to be easily dissociated in the vicinity of the Si/SiO2 interface. This study provides valuable insight into interstitial annihilation and boron precipitation at the interface.

Benefits of Ga, Ge and As substitution in Li2FeSiO4: a first-principles exploration of the structural, electrochemical and capacity properties

2020 ◽  
Vol 22 (26) ◽  
pp. 14712-14719
Author(s):  
Xiaotong Yan ◽  
Yuhua Hou ◽  
Shouhong Zheng ◽  
Youlin Huang ◽  
Wei Li ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
First Principles Calculations ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Generalized Gradient Approximation ◽  
Electrochemical Capacity ◽  
Fe Substitution

Herein, the feasibility of Fe substitution by Ga, Ge and As in Li2FeSiO4 in modulating its structural, mechanical, electrochemical, capacity and electronic properties was systematically studied via first-principles calculations based on density functional theory within the generalized gradient approximation with Hubbard corrections (GGA+U).

FIRST-PRINCIPLES STUDY OF THE MIGRATION OF HELIUM IN TUNGSTEN

2009 ◽  
Vol 23 (08) ◽  
pp. 2077-2082 ◽  
Author(s):  
LI YANG ◽  
HANKUI LIU ◽  
XIAOTAO ZU
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
First Principles Calculations ◽  
Migration Energy ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Generalized Gradient Approximation ◽  
Tetrahedral Sites ◽  
Host Metal

First-principles calculations based on density functional theory (DFT) within the generalized gradient approximation (GGA) have been carried out to study the migration of helium in tungsten. The results show that helium interstitial jump directly between two tetrahedral sites with very low migration energy. The migration manner of interstitial He is related to the configuration of the host metal. Furthermore, the dissociation energy of a substitutional helium atom from a vacancy has been calculated from first-principles.

Study of the enhanced electronic and thermoelectric (TE) properties of ZrxHf1−x−yTayNiSn: a first principles study

RSC Advances ◽  
2015 ◽  
Vol 5 (115) ◽  
pp. 95353-95359 ◽  
Author(s):  
D. P. Rai ◽  
A. Shankar ◽  
Sandeep Sandeep ◽  
M. P. Ghimire ◽  
R. Khenata ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Generalized Gradient Approximation ◽  
First Principles Study

A density functional theory (DFT) approach employing generalized gradient approximation (GGA) and the modified Becke Johnson (TB-mBJ) potential has been used to study the electronic and thermoelectric (TE) properties of ZrxHf1−x−yTayNiSn.

scholarly journals Implementasi Penggunaan Software PHASE/0 Mengukur Struktur Elektronik Monolayer pada Graphene Menggunakan Metode Density Functional Theory

2017 ◽  
Vol 2 (1) ◽  
pp. 26
Author(s):  
Diah Angraina Fitri
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Graphene Layer ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Generalized Gradient Approximation ◽  
Phase 0

Intisari – Graphene adalah material yang terdiri dari atom-atom Carbon. Graphene sangat menarik untuk dibahas terkait pada pemanfaatan dalam bidang semikonduktor. Dalam penelitian ini, diamati struktur elektronik pada struktur kristal layer tunggal / monolayer pada graphene menggunakan perhitungan first-principles berbasis metode density functional theory (DFT) dengan menggunakan software PHASE/0. Dan juga  menggunakan  Generalized Gradient Approximation (GGA). Dalam penelitian ini, didapatkan bahwa struktur kristal satu layer / monolayer dari graphene tidak memiliki sifat celah pita energi (no bandgap). Sifat ini sangat berguna dalam aplikasi perangkat material dalam menyimpan energi. Kata Kunci – struktru elektronik, Graphene layer tunggal, Density Functional Theory (DFT), PHASE/0

A theoretical study on the intercalation and diffusion of AlF3 in graphite: its application in rechargeable batteries

2021 ◽  
Vol 23 (35) ◽  
pp. 19579-19589
Author(s):  
Sindy J. Rodríguez ◽  
Adriana E. Candia ◽  
Mario C. G. Passeggi ◽  
Eduardo A. Albanesi ◽  
Gustavo D. Ruano
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Theoretical Study ◽  
Rechargeable Batteries ◽  
Aluminum Fluoride ◽  
First Principles Calculations ◽  
Functional Theory ◽  
And Diffusion

Using first-principles calculations based on density functional theory (DFT), we study the aluminum fluoride (AlF3) intercalation in graphite as a new possibility to use this molecule in rechargeable batteries, and understand its role when used as a component of the solvent.

First-principles investigation of the structural and elastic properties of Be12Ti under high pressure

RSC Advances ◽  
2015 ◽  
Vol 5 (73) ◽  
pp. 59648-59654 ◽  
Author(s):  
X. K. Liu ◽  
W. Zhou ◽  
X. Liu ◽  
S. M. Peng
Keyword(s):  
Density Functional Theory ◽  
High Pressure ◽  
Correlation Function ◽  
Elastic Properties ◽  
First Principles ◽  
Density Functional ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Exchange Correlation ◽  
Generalized Gradient Approximation

The effects of pressure on the structural and elastic properties of Be12Ti were investigated by the generalized gradient approximation (GGA) with a Perdew–Burke–Ernzerhof (PBE) exchange-correlation function using density-functional theory.

First-Principles Study on Positron States at Li-Adsorbed Al(100) Surfaces: Effect of Electron-Positron Correlation

2017 ◽  
Vol 373 ◽  
pp. 46-49 ◽  
Author(s):  
Satoshi Hagiwara ◽  
Yasumitsu Suzuki ◽  
Kazuyuki Watanabe
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Generalized Gradient ◽  
Local Electron ◽  
Functional Theory ◽  
Positron States ◽  
Generalized Gradient Approximation ◽  
Electron Positron ◽  
Two Component

We investigated positron states at Li-adsorbed Al(100) surfaces using \textit{ab-initio} two-component density functional theory. The results thus obtained by using semi-local electron-positron (e-p) correlation functionals with the generalized gradient approximation well reproduce the experimental results, showing that reliable e-p correlation functionals are needed to properly describe the various properties of positron surface state.

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