First-principles study of the ferroelectric and optical properties of BaTeMo2O9

Zhang, Jun; Li, X.F.; Xu, Bin; Yao, Kai

doi:10.1016/j.jallcom.2011.01.171

Cited by 11 publications

(10 citation statements)

References 34 publications

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“…The β-BaTeMo2O9 (BTMO) single crystals cause recently an increased attention of researchers due to interesting piezoelectric [1], polar [2], electrooptical [3], self-focusing laser generation [4] and second harmonic generation features. It is crucial for the applications that their thermal expansion possesses a weak anisotropy, although the crystals themselves have a 2 low symmetry and the thermal conductivity of BTMO decreases with increasing temperature [5].…”

Section: Introductionmentioning

confidence: 99%

Z-scan analysis and ab initio studies of β-BaTeMo2O9 single crystal

Fuks-Janczarek

Miedzinski

Brik

et al. 2014

Solid State Sciences

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The Z-scan measurements for the non-centrosymmetric optical crystals β-BaTeMo 2 O 9 (BTMO) were performed. The corresponding experiments were carried out using the 5 ns pulses of the second harmonic of a nanosecond Nd:YAG laser at the 532 nm wavelength. It was shown that the studied crystals possess promising third-order optical susceptibilities, which allow to use the crystal as optical limiters. The comparison with other oxide materials is presented. To clarify the origin of the observed effect, the electronic and optical properties of BTMO were calculated using the density functional theory (DFT)-based method. The performed calculations of the electronic and optical properties revealed certain peculiar features that can be suitable for the non-linear optical applications. The relation between the observed nonlinear optical features and the calculated band structure is emphasized. The values of the calculated band gap and refractive index for β-BaTeMo 2 O 9 are also reported.

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Section: Introductionmentioning

confidence: 99%

Z-scan analysis and ab initio studies of β-BaTeMo2O9 single crystal

Fuks-Janczarek

Miedzinski

Brik

et al. 2014

Solid State Sciences

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“…14,15 Such methodology has been applied in numerous studies. 16,17 As an example, more than two hundred Raman spectra are provided in the WURM database. 18,19 When the excitation frequency is comparable to the gap, DFT becomes unreliable for the prediction of the dielectric response.…”

Section: Introductionmentioning

confidence: 99%

First-principles study of excitonic effects in Raman intensities

2013

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The ab initio prediction of Raman intensities for bulk solids usually relies on the hypothesis that the frequency of the incident laser light is much smaller than the band gap. However, when the photon frequency is a sizeable fraction of the energy gap, or higher, resonance effects appear. In the case of silicon, when excitonic effects are neglected, the response of the solid to light increases by nearly three orders of magnitude in the range of frequencies between the static limit and the gap. When excitonic effects are taken into account, an additional tenfold increase in the intensity is observed. We include these effects using a finite-difference scheme applied on the dielectric function obtained by solving the Bethe-Salpeter equation. Our results for the Raman susceptibility of silicon show stronger agreement with experimental data compared with previous theoretical studies. For the sampling of the Brillouin zone, a double-grid technique is proposed, resulting in a significant reduction in computational effort.Comment: 10 pages, 10 figures, accepted by Physical Review B for publication (http://prb.aps.org/accepted/04072OdeQ2b16026a41081b31f5872037b42287ba

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“…It is interesting to highlight that previous calculations based on CASTEP code within LDA and GGA exhibit that the β-BaTeMo 2 O 9 possess a band gap of about 2.61 eV (LDA) and 2.67 eV (GGA) [8]. While the ABINIT code within GGA show that β-BaTeMo 2 O 9 have a gap of about 2.78 eV [9].…”

Section: Salient Features Of the Band Structuresmentioning

confidence: 88%

“…In the recent years there is potential interest in finding novel materials which can produce visible, ultraviolet and infra-red laser radiation at wavelengths that are presently inaccessible via conventional sources for many industrial, medical, biological and entertainment applications [4][5][6]. The noncentrosymmetric polar inorganic oxide are technologically important for several applications, such as piezoelectricity, nonlinear optical properties, ferroelectricity and pyroelectricity [7, 8,9]. Fuks-Janczarek et al [8] have used Z-scan measurements to investigate β-BaTeMo 2 O 9 single crystal, it has been found that β-BaTeMo 2 O 9 possess promising third-order optical susceptibilities.…”

Section: Introductionmentioning

confidence: 99%

“…Fuks-Janczarek et al [8] have used Z-scan measurements to investigate β-BaTeMo 2 O 9 single crystal, it has been found that β-BaTeMo 2 O 9 possess promising third-order optical susceptibilities. Zhang et al [9] have used the first principles calculations based on ABINIT code within GGA to investigate the ferroelectric and optical properties of β-BaTeMo 2 O 9 single crystal, it has been found that the investigated crystal have a direct band gap of about 2.78 eV. Calculations show that this crystal have a direct band gap of about 2.61 eV using the local density approximation (LDA) and 2.67 eV using the generalized gradient approximation (GGA).…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Second harmonic generation from the novel polar polymorph α/β-BaTeMo₂O₉ phases

Reshak

2015

RSC Adv.

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The second harmonic generation (SHG) and the first hyperpolarizability ( ijk β ) of β-BaTeMo 2 O 9 and α-BaTeMo 2 O 9 phases have been calculated. Due to structure arrangement and hence the orientation of the dipole moments, β-phase exhibit larger SHG than that of α-phase although it produces high local SHG. The linear optical properties reveals that α-phase show larger anisotropy between the optical components 2 ( 322 is the dominant tensor compound of α-phase with d 32 of about 0.11 pm/V. In addition, we have calculated the microscopic first hyperpolarizability, ijk β , the vector components along the dipole moment direction for the dominant components of β-BaTeMo 2 O 9 and α-BaTeMo 2 O 9 phases at static limit and at λ =1064 nm.

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First-principles study of the ferroelectric and optical properties of BaTeMo2O9

Cited by 11 publications

References 34 publications

Z-scan analysis and ab initio studies of β-BaTeMo2O9 single crystal

Z-scan analysis and ab initio studies of β-BaTeMo2O9 single crystal

First-principles study of excitonic effects in Raman intensities

Second harmonic generation from the novel polar polymorph α/β-BaTeMo₂O₉ phases

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First-principles study of the ferroelectric and optical properties of BaTeMo2O9

Cited by 11 publications

References 34 publications

Z-scan analysis and ab initio studies of β-BaTeMo2O9 single crystal

Z-scan analysis and ab initio studies of β-BaTeMo2O9 single crystal

First-principles study of excitonic effects in Raman intensities

Second harmonic generation from the novel polar polymorph α/β-BaTeMo2O9 phases

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Second harmonic generation from the novel polar polymorph α/β-BaTeMo₂O₉ phases