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.

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.

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.

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.

First-principles study of nitrogen and carbon monoxide adsorptions on silicene

2016 ◽  
Vol 30 (25) ◽  
pp. 1650176 ◽  
Author(s):  
Shuying Zhong ◽  
Fanghua Ning ◽  
Fengya Rao ◽  
Xueling Lei ◽  
Musheng Wu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Carbon Monoxide ◽  
Charge Transfer ◽  
First Principles ◽  
Density Functional ◽  
Co Adsorption ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Adsorption Energies ◽  
Charge Calculations

Atomic adsorptions of N, C and O on silicene and molecular adsorptions of N2 and CO on silicene have been investigated using the density functional theory (DFT) calculations. For the atomic adsorptions, we find that the N atom has the most stable adsorption with a higher adsorption energy of 8.207 eV. For the molecular adsorptions, we find that the N2 molecule undergoes physisorption while the CO molecule undergoes chemisorption, the corresponding adsorption energies for N2 and CO are 0.085 and 0.255 eV, respectively. Therefore, silicene exhibits more reactivity towards the CO adsorption than the N2 adsorption. The differences of charge density and the integrated charge calculations suggest that the charge transfer for CO adsorption ([Formula: see text]0.015[Formula: see text]) is larger than that for N2 adsorption ([Formula: see text]0.005[Formula: see text]). This again supports that CO molecule is more active than N2 molecule when they are adsorbed onto silicene.

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