SPONTANEOUS POLARIZATION AND ITS STRAIN EFFECTS FOR ORTHORHOMBIC AND MONOCLINIC Bi4Ti3O12: A FIRST PRINCIPLES STUDY

Spontaneous polarization and its strain effects of bismuth titanate (BiT) with B2cb and B1a1 space groups are studied by first-principles density functional theory (DFT) calculation. B1a1 was proved to be the most stable phase structure and the spontaneous polarization is in good agreement with the experimental value. Similar variations of the principal polarization component (Pa) are obtained for B2cb and B1a1 structured BiT by applying b-uniaxial, c-uniaxial, ab-biaxial and bc-biaxial strains. It is found that the Pa is enhanced about 18.5% (20.8%) with ab-biaxial tensile strain of 2.4% for B2cb(B1a1) structure. Polarization along the c-axis (Pc) for the B1a1 structure is improved by 59.1% when bc-biaxial tensile strain reaches 2.4%.

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Effects of biaxial tensile strain on the first-principles-driven thermal conductivity of buckled arsenene and phosphorene

Physical Chemistry Chemical Physics ◽

10.1039/c8cp05342a ◽

2018 ◽

Vol 20 (43) ◽

pp. 27611-27620 ◽

Cited By ~ 12

Author(s):

Armin Taheri ◽

Carlos Da Silva ◽

Cristina H. Amon

Keyword(s):

Thermal Conductivity ◽

First Principles ◽

Tensile Strain ◽

2D Materials ◽

Two Dimensional ◽

First Principles Study ◽

Biaxial Tensile ◽

Biaxial Tensile Strain ◽

Phonon Properties

A first-principles study is conducted to investigate the effect of biaxial tensile strain on phonon properties and thermal conductivity of buckled phosphorene and arsenene, novel two-dimensional (2D) materials of group-VA.

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Biaxial tensile strain effects on photoluminescence of different orientated Ge wafers

Applied Physics Letters ◽

10.1063/1.3562589 ◽

2011 ◽

Vol 98 (10) ◽

pp. 101106 ◽

Cited By ~ 21

Author(s):

H.-S. Lan ◽

S.-T. Chan ◽

T.-H. Cheng ◽

C.-Y. Chen ◽

S.-R. Jan ◽

...

Keyword(s):

Tensile Strain ◽

Strain Effects ◽

Biaxial Tensile ◽

Biaxial Tensile Strain

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Strain effects on Co,N co-decorated graphyne catalysts for overall water splitting electrocatalysis

Physical Chemistry Chemical Physics ◽

10.1039/c9cp05548g ◽

2020 ◽

Vol 22 (4) ◽

pp. 2457-2465 ◽

Cited By ~ 4

Author(s):

Xiaoping Gao ◽

Yanan Zhou ◽

Yujia Tan ◽

Shiqiang Liu ◽

Zhiwen Cheng ◽

...

Keyword(s):

Water Splitting ◽

Electrocatalytic Activity ◽

Tensile Strain ◽

Lattice Strain ◽

Strain Effects ◽

Overall Water Splitting ◽

Biaxial Tensile ◽

Biaxial Tensile Strain

The electrocatalytic activity of the Co@N1-GY catalyst can be directly optimized by lattice strain and achieves ideal HER performance under tensile strain of 0.5% and the minimum OER overpotential of 0.33 V under 3% biaxial tensile strain.

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First-Principles Calculations on the Effect of Doping and Biaxial Tensile Strain on Electron-Phonon Coupling in Graphene

Physical Review Letters ◽

10.1103/physrevlett.111.196802 ◽

2013 ◽

Vol 111 (19) ◽

Cited By ~ 119

Author(s):

Chen Si ◽

Zheng Liu ◽

Wenhui Duan ◽

Feng Liu

Keyword(s):

First Principles ◽

Tensile Strain ◽

First Principles Calculations ◽

Phonon Coupling ◽

Biaxial Tensile ◽

Electron Phonon Coupling ◽

Biaxial Tensile Strain ◽

Effect Of Doping

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Strain effects on oxygen migration in perovskites

Physical Chemistry Chemical Physics ◽

10.1039/c4cp05554c ◽

2015 ◽

Vol 17 (4) ◽

pp. 2715-2721 ◽

Cited By ~ 51

Author(s):

Tam Mayeshiba ◽

Dane Morgan

Keyword(s):

Tensile Strain ◽

Computational Results ◽

Ion Conduction ◽

Strain Effects ◽

Oxygen Ion ◽

Biaxial Tensile ◽

Out Of Plane ◽

Oxygen Migration ◽

Biaxial Tensile Strain

Computational results show that a 2% biaxial tensile strain may increase oxygen ion conduction, both in- and out-of-plane, by up to approximately three orders of magnitude at 300 K in the most strain-sensitive LaBO3 perovskites, where B = [Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Ga].

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Biaxial Tensile Strain-Induced Enhancement of Thermoelectric Efficiency of α-Phase Se2Te and SeTe2 Monolayers

Nanomaterials ◽

10.3390/nano12010040 ◽

2021 ◽

Vol 12 (1) ◽

pp. 40

Author(s):

Shao-Bo Chen ◽

Gang Liu ◽

Wan-Jun Yan ◽

Cui-E Hu ◽

Xiang-Rong Chen ◽

...

Keyword(s):

Thermal Conductivity ◽

Density Functional ◽

Tensile Strain ◽

Lattice Thermal Conductivity ◽

Waste Heat ◽

Electronic Conductivity ◽

Thermoelectric Efficiency ◽

Α Phase ◽

Biaxial Tensile ◽

Biaxial Tensile Strain

Thermoelectric (TE) materials can convert waste heat into electrical energy, which has attracted great interest in recent years. In this paper, the effect of biaxial-tensile strain on the electronic properties, lattice thermal conductivity, and thermoelectric performance of α-phase Se2Te and SeTe2 monolayers are calculated based on density-functional theory and the semiclassical Boltzmann theory. The calculated results show that the tensile strain reduces the bandgap because the bond length between atoms enlarges. Moreover, the tensile strain strengthens the scatting rate while it weakens the group velocity and softens the phonon model, leading to lower lattice thermal conductivity kl. Simultaneously, combined with the weakened kl, the tensile strain can also effectively modulate the electronic transport coefficients, such as the electronic conductivity, Seebeck coefficient, and electronic thermal conductivity, to greatly enhance the ZT value. In particular, the maximum n-type doping ZT under 1% and 3% strain increases up to six and five times higher than the corresponding ZT without strain for the Se2Te and SeTe2 monolayers, respectively. Our calculations indicated that the tensile strain can effectively enhance the thermoelectric efficiency of Se2Te and SeTe2 monolayers and they have great potential as TE materials.

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The effect of biaxial tensile strain on structure and photoelectric properties of Fe-doped GaN monolayer

Computational Materials Science ◽

10.1016/j.commatsci.2021.110644 ◽

2021 ◽

Vol 197 ◽

pp. 110644

Author(s):

Juan Song ◽

Zhao Ding ◽

Xue-Fei Liu ◽

Ze-Chen Huang ◽

Jia-Wei Li ◽

...

Keyword(s):

Tensile Strain ◽

Photoelectric Properties ◽

Biaxial Tensile ◽

Biaxial Tensile Strain

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

Materials ◽

10.3390/ma12010100 ◽

2018 ◽

Vol 12 (1) ◽

pp. 100 ◽

Cited By ~ 5

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.

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