Large Thermal Conductivity Switch Ratio in Barium Titanate Under Electric Field through First-Principles Calculation

Chenhan Liu; Vivek Mishra; Yunfei Chen; Chris Dames

doi:10.1002/adts.201800098

Large Thermal Conductivity Switch Ratio in Barium Titanate Under Electric Field through First-Principles Calculation

Advanced Theory and Simulations ◽

10.1002/adts.201800098 ◽

2018 ◽

Vol 1 (12) ◽

pp. 1800098 ◽

Cited By ~ 4

Author(s):

Chenhan Liu ◽

Vivek Mishra ◽

Yunfei Chen ◽

Chris Dames

Keyword(s):

Thermal Conductivity ◽

Barium Titanate ◽

Electric Field ◽

First Principles ◽

First Principles Calculation

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First-principles calculation of electric field gradients and hyperfine couplings in YBa2Cu3O7

The European Physical Journal B ◽

10.1007/s100510170077 ◽

2001 ◽

Vol 23 (1) ◽

pp. 3-15 ◽

Cited By ~ 13

Author(s):

S. Renold ◽

S. Pliberšek ◽

E.P. Stoll ◽

T.A. Claxton ◽

P.F. Meier

Keyword(s):

Electric Field ◽

First Principles ◽

First Principles Calculation ◽

Electric Field Gradients ◽

Field Gradients ◽

Hyperfine Couplings

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Electric Field Controlled Separation and Capture of CO2 over S-Doped Graphene: A First-Principles Calculation

Journal of the chemical society of pakistan ◽

10.52568/000964/jcsp/43.06.2021 ◽

2021 ◽

Vol 43 (6) ◽

pp. 623-623

Author(s):

Jingyi Shan Jingyi Shan ◽

Xiangling Wang Xiangling Wang ◽

Junkai Wang Junkai Wang ◽

Shixuan Zhang Shixuan Zhang ◽

Qianku Hu and Aiguo Zhou Qianku Hu and Aiguo Zhou

Keyword(s):

Electric Field ◽

Adsorption Energy ◽

Greenhouse Effect ◽

First Principles ◽

Applied Electric Field ◽

Density Functional ◽

Selective Adsorption ◽

First Principles Calculation ◽

Combustion Gases ◽

Doped Graphene

The selective adsorption and capture of CO2 from post-combustion gases carries huge significance for the reduction of greenhouse effect. In this research, the computations of density functional are performed to investigate the CO2 selective adsorption of S-doped graphene in thrall to applied electric field (E-F). Introducing the applied E-F, the adsorption between S-doped graphene and CO2 is strong chemisorption, and CO2 can be effectively captured. Removing the applied E-F, the adsorption restores to physisorption and CO2 is easily desorbed. Therefore, the CO2 seize and clearing can be realized merely by controlling the E-F. Besides, the adsorption energy of N2 (H2O) on S-decorated graphene is positive when introduce the applied E-F. The results demonstrated that S-doped graphene can selectively adsorb CO2 from the post-combustion gases by controlling the E-F.

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First-Principles Calculation of the Electric Field Gradient ofLi3N

Physical Review Letters ◽

10.1103/physrevlett.54.1192 ◽

1985 ◽

Vol 54 (11) ◽

pp. 1192-1195 ◽

Cited By ~ 241

Author(s):

P. Blaha ◽

K. Schwarz ◽

P. Herzig

Keyword(s):

Electric Field ◽

Electric Field Gradient ◽

Field Gradient ◽

First Principles ◽

First Principles Calculation

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Anomalous layer thickness dependent thermal conductivity of Td-WTe2 through first-principles calculation

Physics Letters A ◽

10.1016/j.physleta.2020.126751 ◽

2020 ◽

Vol 384 (30) ◽

pp. 126751

Author(s):

Chao Wu ◽

Chenhan Liu ◽

Yi Tao ◽

Yan Zhang ◽

Yunfei Chen

Keyword(s):

Thermal Conductivity ◽

Layer Thickness ◽

First Principles ◽

First Principles Calculation

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First-principles calculation of the electric field gradient and magnetic hyperfine field in rare-earth metals (Gd to Lu) and dilute alloys with Cd

Solid State Communications ◽

10.1016/j.ssc.2010.07.012 ◽

2010 ◽

Vol 150 (37-38) ◽

pp. 1789-1793 ◽

Cited By ~ 14

Author(s):

S.K. Mohanta ◽

S.N. Mishra ◽

S.K. Srivastava ◽

M. Rots

Keyword(s):

Rare Earth ◽

Electric Field ◽

Hyperfine Field ◽

Electric Field Gradient ◽

Field Gradient ◽

First Principles ◽

Rare Earth Metals ◽

Magnetic Hyperfine Field ◽

First Principles Calculation ◽

Dilute Alloys

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First-Principles Calculation of the Isotope Effect on Boron Nitride Nanotube Thermal Conductivity

Nano Letters ◽

10.1021/nl802503q ◽

2009 ◽

Vol 9 (1) ◽

pp. 81-84 ◽

Cited By ~ 68

Author(s):

Derek A. Stewart ◽

Ivana Savić ◽

Natalio Mingo

Keyword(s):

Thermal Conductivity ◽

Boron Nitride ◽

Isotope Effect ◽

First Principles ◽

First Principles Calculation ◽

Boron Nitride Nanotube

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First-principles study of the electric field gradient at the cubic-tetragonal phase transition in barium titanate

Physical Review B ◽

10.1103/physrevb.69.212106 ◽

2004 ◽

Vol 69 (21) ◽

Cited By ~ 6

Author(s):

R. E. Alonso ◽

C. O. Rodríguez ◽

A. López García

Keyword(s):

Phase Transition ◽

Barium Titanate ◽

Electric Field ◽

Electric Field Gradient ◽

Field Gradient ◽

First Principles ◽

Tetragonal Phase ◽

First Principles Study ◽

Tetragonal Phase Transition

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First-Principles Calculation of Hydrogen Adsorption on Pt(111): Electric Field Effect

ECS Meeting Abstracts ◽

10.1149/ma2006-02/44/1893 ◽

2006 ◽

Keyword(s):

Electric Field ◽

First Principles ◽

Field Effect ◽

Hydrogen Adsorption ◽

First Principles Calculation ◽

Electric Field Effect

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First-principles calculation of lattice thermal conductivity and thermoelectric figure of merit in ferromagnetic half-Heusler alloy CoMnSb

Applied Physics Letters ◽

10.1063/1.5143038 ◽

2020 ◽

Vol 116 (24) ◽

pp. 242408

Author(s):

Akihiro Hori ◽

Susumu Minami ◽

Mineo Saito ◽

Fumiyuki Ishii

Keyword(s):

Thermal Conductivity ◽

First Principles ◽

Heusler Alloy ◽

Figure Of Merit ◽

Lattice Thermal Conductivity ◽

First Principles Calculation ◽

Thermoelectric Figure Of Merit ◽

Thermoelectric Figure

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Pressure dependence of harmonic and anharmonic lattice dynamics in MgO: A first-principles calculation and implications for lattice thermal conductivity

Physics of The Earth and Planetary Interiors ◽

10.1016/j.pepi.2008.10.003 ◽

2009 ◽

Vol 174 (1-4) ◽

pp. 33-38 ◽

Cited By ~ 27

Author(s):

Xiaoli Tang ◽

Jianjun Dong

Keyword(s):

Thermal Conductivity ◽

Pressure Dependence ◽

First Principles ◽

Lattice Dynamics ◽

Lattice Thermal Conductivity ◽

First Principles Calculation ◽

Anharmonic Lattice

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