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

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).

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

MRS Proceedings ◽

10.1557/proc-864-e9.17 ◽

2005 ◽

Vol 864 ◽

Cited By ~ 1

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.

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

International Journal of Modern Physics B ◽

10.1142/s021797921350046x ◽

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.

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

Applied Mechanics and Materials ◽

10.4028/www.scientific.net/amm.754-755.766 ◽

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.

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FIRST-PRINCIPLES STUDY OF THE MIGRATION OF HELIUM IN TUNGSTEN

International Journal of Modern Physics B ◽

10.1142/s0217979209049334 ◽

2009 ◽

Vol 23 (08) ◽

pp. 2077-2082 ◽

Cited By ~ 10

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.

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Carrier-mediated ferromagnetism in two-dimensional PtS2

RSC Advances ◽

10.1039/c9ra09756b ◽

2020 ◽

Vol 10 (2) ◽

pp. 952-957 ◽

Cited By ~ 3

Author(s):

Konstantina Iordanidou ◽

Michel Houssa ◽

Clas Persson

Keyword(s):

Density Functional Theory ◽

Electronic Properties ◽

First Principles ◽

Density Functional ◽

Hole Doping ◽

Two Dimensional ◽

First Principles Calculations ◽

Functional Theory ◽

The Impact

Using first principles calculations based on density functional theory the impact of hole doping on the magnetic and electronic properties of two dimensional PtS2 is studied.

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

RSC Advances ◽

10.1039/c5ra12897h ◽

2015 ◽

Vol 5 (115) ◽

pp. 95353-95359 ◽

Cited By ~ 23

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.

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THE ELECTRONIC PROPERTIES SIMULATION OF INDIUM NITRIDE (InN) WURTZITE NANOCRYSTAL USING DENSITY FUNCTIONAL THEORY WITH GENERALIZED GRADIENT APPROXIMATION

International Journal of Advanced Research ◽

10.21474/ijar01/1954 ◽

2016 ◽

Vol 4 (10) ◽

pp. 1493-1500 ◽

Cited By ~ 1

Author(s):

AskanderKhalid Kaka ◽

◽

AkramHashim Taha. ◽

Keyword(s):

Density Functional Theory ◽

Electronic Properties ◽

Density Functional ◽

Indium Nitride ◽

Generalized Gradient ◽

Functional Theory ◽

Generalized Gradient Approximation

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

INOVTEK Polbeng - Seri Informatika ◽

10.35314/isi.v2i1.113 ◽

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

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Hydrogenated derivatives of hexacoordinated metallic Cu2Si monolayer

RSC Advances ◽

10.1039/c8ra07824f ◽

2018 ◽

Vol 8 (70) ◽

pp. 39976-39982 ◽

Cited By ~ 1

Author(s):

E. Unsal ◽

F. Iyikanat ◽

H. Sahin ◽

R. T. Senger

Keyword(s):

Density Functional Theory ◽

Electronic Properties ◽

Surface Functionalization ◽

First Principles ◽

Density Functional ◽

First Principles Calculations ◽

Hydrogen Atoms ◽

Functional Theory ◽

Derivatives Of

Herein, we carried out first-principles calculations based on density functional theory to investigate the effects of surface functionalization with hydrogen atoms on structural, dynamical and electronic properties of Cu2Si monolayer.

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Me-graphane: tailoring the structural and electronic properties of Me-graphene via hydrogenation

Physical Chemistry Chemical Physics ◽

10.1039/d0cp06684b ◽

2021 ◽

Author(s):

Enesio Marinho Jr ◽

Pedro Alves da Silva Autreto

Keyword(s):

Density Functional Theory ◽

Electronic Properties ◽

First Principles ◽

Density Functional ◽

Large Family ◽

First Principles Calculations ◽

Functional Theory ◽

Structural And Electronic Properties ◽

Potential Applications

Graphene-based materials (GBMs) are a large family of materials that have attracted great interest due to potential applications. In this work, we applied first-principles calculations based on density functional theory...

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