Hydrogen-induced metallicity of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mtext>SrTiO</mml:mtext></mml:mrow><mml:mn>3</mml:mn></mml:msub></mml:mrow></mml:math>(001) surfaces: A density functional theory study

Feng, Lin; Wang, Shan-Ying; Zheng, Fawei; Zhou, Gang; Wu, Jian; Gu, Bing-Lin; Duan, Wenhui

doi:10.1103/physrevb.79.035311

Cited by 43 publications

(53 citation statements)

References 31 publications

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“…33,34 In Figure 4a, we see that the charge obtained from the adsorbed H is present mostly on the surface Ti state, which has been lowered from the middle of the conduction band and now forms its bottom; the reason for this drop in energy will be discussed in Section IV. Although all of the surface Ti d states are occupied from the local density of states (LDOS), the majority of the charge is located in the d xy band, with a lesser amount in the d yz and d xz bands, and a smaller amount still in the e g bands.…”

Section: Electronic Structurementioning

confidence: 96%

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Surface-hydrogen-induced metallization and rumpling in thin BaTiO3 films

Fredrickson

Demkov

2016

Phys. Rev. B

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We study theoretically metallization and polarization enhancement effects of H adsorption at the TiO 2 -terminated (001) BaTiO 3 surface. The clean BaTiO 3 slab does not polarize, because the slab is too thin to support a ferroelectric state. We find that the metallization of the surface is a strong function of hydrogen coverage, and that the insulating surfaces do not support a rumpling or polarization in BTO films, whereas all metallic surfaces do so. The donated charge from the adsorbed H transforms the TiO 2 into a metallic capping layer, stabilizing the ferroelectric state.

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Section: Electronic Structurementioning

confidence: 96%

“…Indeed, in Figure 5b, we see an increase in charge density on the H in the Ti-H complex. This can be explained by back-donation; 34,56 the H adsorbed by O in the 1/3 ML H coverage donates charge to the system, which settles in the surface Ti d states.…”

Section: Electronic Structurementioning

confidence: 99%

Surface-hydrogen-induced metallization and rumpling in thin BaTiO3 films

Fredrickson

Demkov

2016

Phys. Rev. B

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“…It has been shown that the hydrogen adsorbed on the SrTiO3(001) surface forms an O-H bond [13,14]. Since hydrogen is an amphoteric element, hydrogen is possibly adsorbed to cations in addition to anions of oxygen.…”

Section: Introductionmentioning

confidence: 99%

Electronic Structure of the SrTiO₃(001) Surfaces: Effects of the Oxygen Vacancy and Hydrogen Adsorption

Takeyasua¹,

Fukadaa²,

Ogura³

et al. 2014

Applied Science and Convergence Technology

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The influence of electron irradiation and hydrogen adsorption on the electronic structure of the SrTiO 3 (001) surface was investigated by ultraviolet photoemission spectroscopy (UPS).Upon electron irradiation of the surface, UPS revealed an electronic state within the band gap (in-gap state: IGS) with the surface kept at 1×1. This is considered to originate from oxygen vacancies at the topmost surface formed by electron-stimulated desorption of oxygen.Electron irradiation also caused a downward shift of the valence band maximum indicating downward band-bending and formation of a conductive layer on the surface. With oxygen dosage on the electron-irradiated surface, on the other hand, the IGS intensity was decreased along with upward band-bending, which points to disappearance of the conductive layer. The results indicate that electron irradiation and oxygen dosage allow us to control the surface electronic structure between semiconducting (nearly-vacancy free: NVF) and metallic (oxygen de cient: OD) regimes by changing the density of the oxygen vacancy. When the NVF surface was exposed to atomic hydrogen, in-gap states were induced along with downward band bending. The hydrogen saturation coverage was evaluated to be 3.1±0.8×10 14 cm −2 with nuclear reaction analysis. From the IGS intensity and H coverage, we argue that H is positively charged as H~0 :3+ on the NVF surface. On the OD surface, on the other hand, the IGS intensity due to oxygen vacancies was found to decrease to half the initial value with molecular hydrogen dosage. H is expected to be negatively charged as H − on the OD surface by occupying the oxygen vacancy site.

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“…Although these features were mentioned in some studies, 17,27,28 little attention has been paid to the intrinsic surface state at the SrTiO 3 surface and its relation to the possible 2DEG. near Sr ions at the surface layer is lower than that at the middle layer, and thereby contributing to the lowering of the surface Ti d xy state.…”

mentioning

confidence: 99%

“…Another source of doping may be hydrogen adsorption on the SrTiO 3 surface. 17 Regardless of the types of defect and adsorbate, both oxygen vacancies and hydrogen adsorption actually introduce a surface doping at the SrTiO 3 surface. The attractive potential generated by the two-dimensional dopants at the surface may be an origin of creating the 2DEG.…”

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confidence: 99%

Two-dimensional electron gas generated by La-doping at SrTiO3(001) surface: A first-principles study

2013

AIP Advances

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We carried out first-principles calculations to study the electronic properties of SrO-terminated and TiO2-terminated SrTiO3(001) surfaces with La-doping at the surface. We find that an intrinsic lower-lying state at the SrO-terminated surface can accommodate a two-dimensional electron gas (2DEG). By introducing La-doping at the SrO-terminated surface the energy position of the surface state and the 2DEG density can be tuned by changing the doping concentration. The higher the La-doping concentration, the lower the lower-lying state and the higher the 2DEG density. This 2DEG has a small effective mass and hopefully shows a high mobility

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Hydrogen-induced metallicity ofSrTiO3(001) surfaces: A density functional theory study

Cited by 43 publications

References 31 publications

Surface-hydrogen-induced metallization and rumpling in thin BaTiO3 films

Surface-hydrogen-induced metallization and rumpling in thin BaTiO3 films

Electronic Structure of the SrTiO₃(001) Surfaces: Effects of the Oxygen Vacancy and Hydrogen Adsorption

Two-dimensional electron gas generated by La-doping at SrTiO3(001) surface: A first-principles study

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Hydrogen-induced metallicity ofSrTiO3(001) surfaces: A density functional theory study

Cited by 43 publications

References 31 publications

Surface-hydrogen-induced metallization and rumpling in thin BaTiO3 films

Surface-hydrogen-induced metallization and rumpling in thin BaTiO3 films

Electronic Structure of the SrTiO3(001) Surfaces: Effects of the Oxygen Vacancy and Hydrogen Adsorption

Two-dimensional electron gas generated by La-doping at SrTiO3(001) surface: A first-principles study

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Electronic Structure of the SrTiO₃(001) Surfaces: Effects of the Oxygen Vacancy and Hydrogen Adsorption