Switchable metal-to-half-metal transition at the semi-hydrogenated graphene/ferroelectric interface

Zhang, Yajun; He, Xu; Sun, Minglei; Wang, Jie; Ghosez, Philippe

doi:10.1039/c9nr08627g

Cited by 6 publications

(3 citation statements)

References 75 publications

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“…The Raman scattering cross-section of the Stokes part per unit cell is [56,59,60,[62][63][64][65][66][67]…”

Section: Model and Methodsmentioning

confidence: 99%

“…The Raman scattering cross‐section of the Stokes part per unit cell is [ 56,59,60,62–67 ]

\frac{d σ_{υ}}{d normalΩ} goodbreak= V_{0} \frac{{((), ω_{i} goodbreak- ω_{υ})}^{4}}{{(4 π)}^{2} c^{4}} {|\overset{true\to}{e_{s}} \cdot \overset{true\leftrightarrow}{R_{υ}} \cdot \overset{true\to}{e_{i}}|}^{2} ((), n_{υ} goodbreak+ 1) \frac{ℏ}{2 ω_{υ}}

\overset{R_{italicαβ}}{true} ((), υ) goodbreak= \sqrt{V_{0}} \sum_{μ = 1}^{N} \sum_{l = 1}^{3} \frac{\partial χ_{αβ}}{\partial r_{l} ((), μ)} \frac{e_{l}^{υ} ((), μ)}{\sqrt{M_{μ}}}

where

V_{0}

is the unit cell volume;

ω_{i}

and

ω_{υ}

are the frequencies of the incident light and the υ‐ th vibrational mode, respectively;

\overset{e_{s}}{true}

and

\overset{e_{i}}{true}

are the polarization directions of the scattered light and the incident light, respectively;

\overset{R_{υ}}{true}

is the Raman tensor;

n_{υ}

is the Bose factor;

\frac{\partial χ_{αβ}}{\partial r_{l} ((), μ)}

is the first‐order derivative of the frequency‐dependent linear dielectric susceptibility tensor

χ

with respect to

r_{l}

…”

Section: Model and Methodsmentioning

confidence: 99%

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Distinguishing different edge structures of graphene nanoribbons with Raman spectra, studied by first‐principles calculations

Yan

Wang

2022

J Raman Spectroscopy

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We calculated the polarized Raman spectra (PRS) and angle‐resolved polarized Raman intensities (APRIs) of graphene nanoribbons with edges terminated by functional groups C=O and C‐O‐C, respectively, based on first‐principles calculations. The exist results of the hydrogen saturated edges are recalculated for comparison. Our results show that the edge structures could be efficiently identified by the PRS and APRI. The APRI can also identify the orientation of the graphene nanoribbons.

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“…The Raman scattering cross-section of the Stokes part per unit cell is [56,59,60,[62][63][64][65][66][67]…”

Section: Model and Methodsmentioning

confidence: 99%

“…The Raman scattering cross‐section of the Stokes part per unit cell is [ 56,59,60,62–67 ]

\frac{d σ_{υ}}{d normalΩ} goodbreak= V_{0} \frac{{((), ω_{i} goodbreak- ω_{υ})}^{4}}{{(4 π)}^{2} c^{4}} {|\overset{true\to}{e_{s}} \cdot \overset{true\leftrightarrow}{R_{υ}} \cdot \overset{true\to}{e_{i}}|}^{2} ((), n_{υ} goodbreak+ 1) \frac{ℏ}{2 ω_{υ}}

\overset{R_{italicαβ}}{true} ((), υ) goodbreak= \sqrt{V_{0}} \sum_{μ = 1}^{N} \sum_{l = 1}^{3} \frac{\partial χ_{αβ}}{\partial r_{l} ((), μ)} \frac{e_{l}^{υ} ((), μ)}{\sqrt{M_{μ}}}

where

V_{0}

is the unit cell volume;

ω_{i}

and

ω_{υ}

are the frequencies of the incident light and the υ‐ th vibrational mode, respectively;

\overset{e_{s}}{true}

and

\overset{e_{i}}{true}

are the polarization directions of the scattered light and the incident light, respectively;

\overset{R_{υ}}{true}

is the Raman tensor;

n_{υ}

is the Bose factor;

\frac{\partial χ_{αβ}}{\partial r_{l} ((), μ)}

is the first‐order derivative of the frequency‐dependent linear dielectric susceptibility tensor

χ

with respect to

r_{l}

…”

Section: Model and Methodsmentioning

confidence: 99%

Distinguishing different edge structures of graphene nanoribbons with Raman spectra, studied by first‐principles calculations

Yan

Wang

2022

J Raman Spectroscopy

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show abstract

“…The explosion of graphene (336) and related two-dimensional materials has also boosted the efforts to integrate ferroelectrics with these emerging technologies. Relatively few first-principles investigations have been reported to date, but those that exist have shown how the electronic and spin structure of graphene-related materials can be tuned by ferroelectric field effects (337)(338)(339)(340). Other ferroelectrics beyond oxides (such as organometallic halide perovskites (341)) compatible with the hexagonal lattice have also been theoretically explored.…”

Section: Substrates and Surfacesmentioning

confidence: 99%

Modeling of Ferroelectric Oxide Perovskites: From First to Second Principles

Ghosez

Junquera

2022

Annu. Rev. Condens. Matter Phys.

Self Cite

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Taking a historical perspective, we provide a brief overview of the first-principles modeling of ferroelectric perovskite oxides over the past 30 years. We emphasize how the work done by a relatively small community on the fundamental understanding of ferroelectricity and related phenomena has been at the origin of consecutive theoretical breakthroughs, with an impact going often well beyond the limit of the ferroelectric community. In this context, we first review key theoretical advances such as the modern theory of polarization, the computation of functional properties as energy derivatives, the explicit treatment of finite fields, or the advent of second-principles methods to extend the length and timescale of the simulations. We then discuss how these have revolutionized our understanding of ferroelectricity and related phenomena in this technologically important class of compounds. Expected final online publication date for the Annual Review of Condensed Matter Physics, Volume 13 is March 2022. Please see http://www.annualreviews.org/page/journal/pubdates for revised estimates.

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Understanding the electronic properties, contact types and optical performances in graphene/InN heterostructure: Role of electric gating

Nguyen

Dao

Tho

et al. 2020

Diamond and Related Materials

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Switchable metal-to-half-metal transition at the semi-hydrogenated graphene/ferroelectric interface

Abstract: Tuning the half-metallicity of low-dimensional materials using an electric field is particularly appealing for spintronic applications but typically requires an ultra-high field, hampering practical applications.

Cited by 6 publications

References 75 publications

Distinguishing different edge structures of graphene nanoribbons with Raman spectra, studied by first‐principles calculations

Distinguishing different edge structures of graphene nanoribbons with Raman spectra, studied by first‐principles calculations

Modeling of Ferroelectric Oxide Perovskites: From First to Second Principles

Understanding the electronic properties, contact types and optical performances in graphene/InN heterostructure: Role of electric gating

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