One-dimensional water channels in lanthanum sulfate: a first-principles study

2017 ◽  
Vol 5 (38) ◽  
pp. 20188-20194 ◽  
Author(s):  
Kazuaki Toyoura ◽  
Hirotaka Tai ◽  
Naoyuki Hatada ◽  
Kunihiko Shizume ◽  
Tetsuya Uda
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Diffusion Mechanism ◽  
Stable Structure ◽  
Functional Theory ◽  
One Dimensional ◽  
The Density Functional Theory ◽  
Lanthanum Sulfate ◽  
And Diffusion

The stable structure and diffusion mechanism of water in lanthanum sulfate La2(SO4)3 have been theoretically analyzed in a first-principles manner based on the density functional theory (DFT).

scholarly journals Electron-phonon interaction in In-induced √7 ×√3 structures on Si(111) from first-principles

2021 ◽  
Author(s):  
I. Yu. Sklyadneva ◽  
Rolf Heid ◽  
Pedro Miguel Echenique ◽  
Evgueni Chulkov
Keyword(s):  
Density Functional Theory ◽  
Double Layer ◽  
First Principles ◽  
Linear Response ◽  
Density Functional ◽  
Single Layer ◽  
Phonon Interaction ◽  
Functional Theory ◽  
Electron Phonon Interaction ◽  
The Density Functional Theory

Electron-phonon interaction in the Si(111)-supported rectangular √(7 ) ×√3 phases of In is investigated within the density-functional theory and linear-response. For both single-layer and double-layer √(7 ) ×√3 structures, it...

First principles analysis of oxygen vacancy formation and migration in Sr2BMoO6 (B = Mg, Co, Ni)

RSC Advances ◽  
2016 ◽  
Vol 6 (38) ◽  
pp. 31968-31975 ◽  
Author(s):  
Shuai Zhao ◽  
Liguo Gao ◽  
Chunfeng Lan ◽  
Shyam S. Pandey ◽  
Shuzi Hayase ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Oxygen Vacancy ◽  
First Principles ◽  
Density Functional ◽  
Dft Method ◽  
Double Perovskites ◽  
Functional Theory ◽  
Oxygen Vacancy Formation ◽  
The Density Functional Theory ◽  
And Migration

In this work, we present a detailed first-principles investigation on the stoichiometric and oxygen-deficient structures of double perovskites, Sr2BMoO6 (B = Mg, Co and Ni), using the density functional theory (DFT) method.

scholarly journals Electronic, optical and thermoelectric properties of Fe2ZrP compound determined via first-principles calculations

RSC Advances ◽  
2019 ◽  
Vol 9 (44) ◽  
pp. 25900-25911 ◽  
Author(s):  
Esmaeil Pakizeh ◽  
Jaafar Jalilian ◽  
Mahnaz Mohammadi
Keyword(s):  
Density Functional Theory ◽  
Thermoelectric Properties ◽  
First Principles ◽  
Density Functional ◽  
Transport Theory ◽  
First Principles Calculations ◽  
Boltzmann Transport ◽  
Functional Theory ◽  
Boltzmann Transport Theory ◽  
The Density Functional Theory

In this study, based on the density functional theory and semi-classical Boltzmann transport theory, we investigated the structural, thermoelectric, optical and phononic properties of the Fe2ZrP compound.

scholarly journals Effect of Defects on Spontaneous Polarization in Pure and Doped LiNbO3: First-Principles Calculations

Materials ◽  
2018 ◽  
Vol 12 (1) ◽  
pp. 100 ◽  
Author(s):  
Weiwei Wang ◽  
Dahuai Zheng ◽  
Mengyuan Hu ◽  
Shahzad Saeed ◽  
Hongde Liu ◽  
...  
Keyword(s):  
Spontaneous Polarization ◽  
First Principles ◽  
Density Functional ◽  
Lattice Distortion ◽  
Stable Structure ◽  
First Principles Calculations ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Specific Configuration ◽  
The Relationship

Numerous studies have indicated that intrinsic defects in lithium niobate (LN) dominate its physical properties. In an Nb-rich environment, the structure that consists of a niobium anti-site with four lithium vacancies is considered the most stable structure. Based on the density functional theory (DFT), the specific configuration of the four lithium vacancies of LN were explored. The results indicated the most stable structure consisted of two lithium vacancies as the first neighbors and the other two as the second nearest neighbors of Nb anti-site in pure LN, and a similar stable structure was found in the doped LN. We found that the defects dipole moment has no direct contribution to the crystal polarization. Spontaneous polarization is more likely due to the lattice distortion of the crystal. This was verified in the defects structure of Mg2+, Sc3+, and Zr4+ doped LN. The conclusion provides a new understanding about the relationship between defect clusters and crystal polarization.

First-principles study of the structural and elastic properties of Ti5Si3 with substitutions Zr, V, Nb, and Cr

2010 ◽  
Vol 25 (12) ◽  
pp. 2317-2324 ◽  
Author(s):  
Hui-Yuan Wang ◽  
Wen-Ping Si ◽  
Shi-Long Li ◽  
Nan Zhang ◽  
Qi-Chuan Jiang
Keyword(s):  
Density Functional Theory ◽  
Elastic Properties ◽  
First Principles ◽  
Electronic Structures ◽  
Density Functional ◽  
Elastic Moduli ◽  
Site Occupancy ◽  
Formation Enthalpy ◽  
Functional Theory ◽  
The Density Functional Theory

The formation enthalpy, electronic structures, and elastic moduli of the intermetallic compound Ti5Si3 with substitutions Zr, V, Nb, and Cr are investigated by using first-principles methods based on the density-functional theory. Our calculation shows that the site occupancy behaviors of alloying elements in Ti5Si3, determined by their atom radius, are consistent with the available experimental observations. Furthermore, using the Voigt–Reuss–Hill (VRH) approximation method, we obtained the bulk modulus B, shear modulus G, and the Young’s modulus E. Among these four substitutions, the V, Nb, and Cr substitutions can improve the ductility of Ti5Si3 effectively, while Zr substitution has little effect on the elastic properties of Ti5Si3. The elastic property variations of Ti5Si3 due to different substitutions are found to be correlated with the Me4d–Me4d antibonding and the strengthened Me4d–Si bonding in the solids.

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.

Diffusion of Fluorine-Silicon Interstitial Complex in Crystalline Silicon

2005 ◽  
Vol 864 ◽  
Author(s):  
Scott A. Harrison ◽  
Thomas F. Edgar ◽  
Gyeong S. Hwang
Keyword(s):  
Density Functional Theory ◽  
Binding Energy ◽  
Charge State ◽  
First Principles ◽  
Density Functional ◽  
Positive Charge ◽  
Crystalline Silicon ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
And Diffusion

AbstractBased on first principles density functional theory calculations, we identify the structure and diffusion pathway for a fluorine-silicon interstitial complex (F-Sii). We find the F-Sii complex to be most stable in the singly positive charge state at all Fermi leVels. At mid-gap, the complex is found to have a binding energy of 1.08 eV relative to bond-centered F+ and (110)-split Sii. We find the F-Sii complex has an overall migration barrier of 0.76 eV, which suggests that this complex may play an important role in fluorine diffusion. Our results should lead to more accurate models that describe the behavior of fluorine co-implants crystalline silicon.

First principles study of the adsorption and dissociation mechanisms of H2S on a TiO2anatase (001) surface

RSC Advances ◽  
2016 ◽  
Vol 6 (10) ◽  
pp. 7941-7949 ◽  
Author(s):  
Naeem Shahzad ◽  
Akhtar Hussain ◽  
Naeem Mustafa ◽  
Nisar Ali ◽  
Mohammed Benali Kanoun ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
First Principles Calculation ◽  
Functional Theory ◽  
P Adsorption ◽  
First Principles Study ◽  
The Density Functional Theory ◽  
Dissociation Mechanisms ◽  
Adsorption And Dissociation

Adsorption and dissociation mechanisms of H2S on a TiO2(001) surface were elucidated using first principles calculation based on the density functional theory.

scholarly journals Oxygen isotopic fractionation in TiO2 polymorphs (rutile, anatase, brookite) estimated from “first principles”

2019 ◽  
Vol 489 (1) ◽  
pp. 62-64 ◽  
Author(s):  
D. P. Krylov ◽  
A. B. Kuznetsov
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Isotopic Fractionation ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Coexisting Phases ◽  
Oxygen Isotopic

Temperature relations of b-factors for 18O/16O substitutions in TiO2 polymorphs have been determined using the density functional theory (DFT): 1000lnbrt(18O/16O) = 6,93039x - 0,08158x2 + 0,00116x3 + 0,08305*P, 1000lnbant(18O/16O) = 7,34275x - 0,09906x2 + 0,00153x3 + 0,08027*P, 1000lnbbrk(18O/16O) = 7,19088x - 009157x2 + 0,00139x3 + 0,07601*P, x = 106/T(K)2, P - pressure (GPa). The relations can be applied for isotope thermometry if combined with -factors of coexisting phases.

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