Electronic structure and lattice distortions in<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mi>PbMg</mml:mi><mml:mrow><mml:mn>1</mml:mn><mml:mo>∕</mml:mo><mml:mn>3</mml:mn></mml:mrow></mml:msub><mml:msub><mml:mi>Nb</mml:mi><mml:mrow><mml:mn>2</mml:mn><mml:mo>∕</mml:mo><mml:mn>3</mml:mn></mml:mrow></mml:msub><mml:msub><mml:mi mathvariant="normal">O</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:mrow></mml:math>studied with density functional theory using the

Suewattana, Malliga; Singh, David J.

doi:10.1103/physrevb.73.224105

Cited by 29 publications

(11 citation statements)

References 32 publications

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“…The higher conduction bands in the range of 3-4 eV originate from mainly Pb-6p and Nb-4d states. Note that there are no states above Fermi energy for Zn-3d, which is similar to the case of Mg-d states in Pb(Mg 1/3 Nb 2/3 )O 3 [37]. As shown in Fig.…”

Section: Physical Mechanismsupporting

confidence: 73%

Temperature-dependent lattice dynamics and electronic transitions in0.93Pb(Zn1/3Nb2/3)
Zhang
¹
,
Tong
²
,
Zhu
³

et al. 2015
Phys. Rev. B
25
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1
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The lattice dynamics and electronic transitions of 0.93Pb(Zn 1/3 Nb 2/3)O 3-0.07PbTiO 3 (PZN-7%PT) single crystal have been investigated by means of temperature dependence polarized Raman scattering and ellipsometric spectra. The rhombohedral-tetragonal and tetragonal-cubic transformations as well as intermediate temperature are extracted based on the locations, intensity, and linewidths of Raman modes in different geometries. Moreover, the redshift behavior of the electronic transition at about 3.7 eV as a function of temperature follows the Bose-Einstein law. Interestingly, the dramatically different optical responses of PZN-7%PT below 3.7 eV during the phase transitions can be observed experimentally and explained by the first-principles calculations, which reveal the potential application of no-contact optical methods in judging the phase transformations and symmetries of ferroelectric crystals.

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Section: Physical Mechanismsupporting

confidence: 73%

Temperature-dependent lattice dynamics and electronic transitions in0.93Pb(Zn1/3Nb2/3)
Zhang
¹
,
Tong
²
,
Zhu
³

et al. 2015
Phys. Rev. B
25
0
10
1
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show abstract

“…34. Considering the limitation of computation ca- pacity, we make an approach to ignore the La ions doped in the A-site and focus on the particular B-site Mg/Nb cation ordering.…”

Section: Theoretical Methodsmentioning

confidence: 99%

Electron low energy-loss functions of Pb(Mg1/3Nb2/3)O3: Theory and experiment

Lü

Zhu

2008

Journal of Applied Physics

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Articles you may be interested inElectronic transitions and dielectric functions of relaxor ferroelectric Pb(In1∕2Nb1∕2)O3-Pb(Mg1∕3Nb2∕3)O3-PbTiO3 single crystals: Temperature dependent spectroscopic study Appl. Phys. Lett.Electronic structure studies of undoped and nitrogen-doped tetrahedral amorphous carbon using high-resolution electron energy-loss spectroscopy Transmission electron energy-loss spectroscopy measurements of the dielectric function of Si/SiO 2 multilayers Local low energy-loss functions ͑ELFs͒ of chemical ordered nanodomains in relaxor Pb͑Mg 1/3 Nb 2/3 ͒O 3 ͑PMN͒ were obtained by using Kramers-Krönig analysis of experimental electron low energy-loss spectra. Electronic structures and dielectric functions were calculated via ab initio calculation using the full-potential linearized augmented plane-wave method on a 30 atom PMN supercell with B-site cation ordering along the ͓111͔ direction. The theoretical ELFs are fundamentally in agreement with the experimental ELFs. Furthermore, we systematically elucidate all the peaks in the low ELF based on the ab initio calculated densities of states. It is found that the Nb 4d -O 2p hybridization is enhanced through ferroelectric transition, which makes the O 2p collective excitation energy upper shift in ELF, while Mg, also as the B-site ion, presents no covalent bonding effect with O.

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“…2(a) shows that the most obvious temperature effect on the transmittance spectra is from the visible region, which is close to the onset of electronic density of states (DOS) at the conduction band. The first principle study reveals that the conduction bands of PMN are primarily from niobium (Nb) 4d near the bandgap and become Pb 6p at about 5 eV, 18 (Fig. 1).…”

mentioning

confidence: 99%

“…The primary Nb-O hybridization is e g À p r and Pb p-O p hybridization is not the strongest interaction for the purpose of the O crystal field 18. The lower valence band for PT consists of two orbitals: one is the Pb 5d orbital on the high energy side and the other is the O 2s orbital on the low energy.…”

mentioning

confidence: 99%

Electronic transitions and dielectric functions of relaxor ferroelectric Pb(In1∕2Nb1∕2)O3-Pb(Mg1∕3Nb2∕3)O3-PbTiO3 single crystals: Temperature dependent spectroscopic study

Zhu

Zhang

et al. 2014

Applied Physics Letters

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Articles you may be interested inBroadband inelastic light scattering study on relaxor ferroelectric Pb(In1/2Nb1/2)-Pb(Mg1/3Nb2/3)O3-PbTiO3 single crystals Electrocaloric properties in relaxor ferroelectric (1−x)Pb(Mg1/3Nb2/3)O3-xPbTiO3 system Phase transition behaviors in relaxor ferroelectric [001]-poled Pb(In1/2Nb1/2)O3-Pb(Mg1/3Nb2/3)O3-PbTiO3 single crystals studied by Brillouin light scattering and dielectric spectroscopies Optical properties and phase transitions of Pb(In 1=2 Nb 1=2 )O 3 -Pb(Mg 1=3 Nb 2=3 )O 3 -PbTiO 3 (PIN-PMN-PT) crystals near morphotropic phase boundary (MPB) have been investigated by temperature dependent transmittance and reflectance spectra. Three critical point energies E g ¼ 3.17-3.18 eV, E a ¼ 3.41-3.61 eV, and E b ¼ 4.74-4.81 eV can be assigned to the transitions from oxygen 2p to titanium d, niobium d, and lead 6p states, respectively. They show narrowing trends with increasing temperature, which can be caused by thermal expansion of the lattice and electron-phonon interaction. Deviation from the linear behaviors can be observed from E a and E b versus PT concentration, indicating a complex multiphase structure near MPB region. V C 2014 AIP Publishing LLC. [http://dx.

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Electronic structure and lattice distortions inPbMg1∕3Nb2∕3O3studied with density functional theory using the

Cited by 29 publications

References 32 publications

Temperature-dependent lattice dynamics and electronic transitions in0.93Pb(Zn1/3Nb2/3)
Zhang
¹
,
Tong
²
,
Zhu
³

et al. 2015
Phys. Rev. B
25
0
10
1
View full text Add to dashboard Cite

Temperature-dependent lattice dynamics and electronic transitions in0.93Pb(Zn1/3Nb2/3)
Zhang
¹
,
Tong
²
,
Zhu
³

et al. 2015
Phys. Rev. B
25
0
10
1
View full text Add to dashboard Cite

Electron low energy-loss functions of Pb(Mg1/3Nb2/3)O3: Theory and experiment

Electronic transitions and dielectric functions of relaxor ferroelectric Pb(In1∕2Nb1∕2)O3-Pb(Mg1∕3Nb2∕3)O3-PbTiO3 single crystals: Temperature dependent spectroscopic study

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Electronic structure and lattice distortions inPbMg1∕3Nb2∕3O3studied with density functional theory using the

Cited by 29 publications

References 32 publications

Temperature-dependent lattice dynamics and electronic transitions in0.93Pb(Zn1/3Nb2/3)Zhang1, Tong2, Zhu3 et al. 2015Phys. Rev. B250101View full textAdd to dashboardCite

Temperature-dependent lattice dynamics and electronic transitions in0.93Pb(Zn1/3Nb2/3)Zhang1, Tong2, Zhu3 et al. 2015Phys. Rev. B250101View full textAdd to dashboardCite

Electron low energy-loss functions of Pb(Mg1/3Nb2/3)O3: Theory and experiment

Electronic transitions and dielectric functions of relaxor ferroelectric Pb(In1∕2Nb1∕2)O3-Pb(Mg1∕3Nb2∕3)O3-PbTiO3 single crystals: Temperature dependent spectroscopic study

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Temperature-dependent lattice dynamics and electronic transitions in0.93Pb(Zn1/3Nb2/3)
Zhang
¹
,
Tong
²
,
Zhu
³

et al. 2015
Phys. Rev. B
25
0
10
1
View full text Add to dashboard Cite

Temperature-dependent lattice dynamics and electronic transitions in0.93Pb(Zn1/3Nb2/3)
Zhang
¹
,
Tong
²
,
Zhu
³

et al. 2015
Phys. Rev. B
25
0
10
1
View full text Add to dashboard Cite