New insight into strong correlated states realised in a ferroelectric and paraelectric chalcogenide Sn2P2S6crystal

Babuka, T.; Глухов, К. Э.; Vysochanskiǐ, Yu. M.; Makowska‐Janusik, M.

doi:10.1039/c7ra00682a

Cited by 14 publications

(4 citation statements)

References 61 publications

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“…For other ferroelectric chalcogenide semiconductor [17], it has been shown that the DFT+U approach [18] can lead to a correct description of energy bandwidth. Hence, we applied this approach for TlInS 2 .…”

Section: First-principle Calculation Results Of the Electronic Propermentioning

confidence: 99%

Electronic and Optical Properties of the TlInS₂ Crystal: Theoretical and Experimental Studies

et al. 2019

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Investigations on the electronic and optical properties of a TlInS2 layered crystal in the framework of density functional theory were carried out. The electronic band spectrum and the partial density of states were calculated including the dispersion correction. The impact of +U correction term on the bandgap values was analyzed as well. Based on the band structure calculations, optical characterisation was made for the first time for TlInS2, such as the real and imaginary parts of the dielectric function, the refractive index, and the absorption coefficient. Theoretical results of dielectric function and refractive index were compared to the measurement results.

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Section: First-principle Calculation Results Of the Electronic Propermentioning

confidence: 99%

Electronic and Optical Properties of the TlInS₂ Crystal: Theoretical and Experimental Studies

et al. 2019

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“…The Hubbard correction is applied to all transition metals and to the main-group metals Ga and Pb, but it is not applied to Ca or Sr. We use the same value of U for all metals to which the Hubbard correction is applied; this value is chosen, as in some of our previous work, by considering the previous work − that used PBE+U; on this basis, we chose 4 eV, and we apply this to the valence d band of transition metals and the valence p band of Ga and Pb.…”

Section: Computational Methodsmentioning

confidence: 99%

HLE17: An Efficient Way To Predict Band Gaps of Complex Materials

Choudhuri

Truhlar

2019

J. Phys. Chem. C

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The recently developed high local exchange 2017 (HLE17) exchangecorrelation functional, which is a local functional with high local exchange, is tested for determining the band gaps of various kinds of semiconductors and insulators, including metal organic frameworks (MOFs), covalent organic frameworks (COFs), perovskites, zeolites, and others. The calculated band gaps are compared to those calculated by more conventional functionals, in particular, Perdew−Burke−Ernzerhof (PBE), PBEsol, PBE+U, and HSE06. The HLE17 functional is found to be more accurate than PBE, PBEsol, and PBE+U and almost as accurate as the much more expensive HSE06. For the MOFs, HLE17 is as accurate as HSE06 with almost 100 times less computational cost. The HLE17 functional is found to be more accurate than the hybrid functional for covalent organic frameworks (COFs), β-GaSe, and BC 3 .

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“…A theoretical confirmation of the formation of the conducting filaments, geometry optimizations and electronic density of states (DOS) was performed using a generalized gradient approximation, Hubbard parameters (GGA + U), and Perdew, Burke and Ernzerhof (PBE) functionals [44]- [46] to produce accurate calculation that include the Coulomb effect with non-local exchange and exchange correlation functionals. The values of the Hubbard parameters U for Zn and Sn were 5.0 eV [47] and 4.0 eV respectively, as reported in earlier findings [48]. All these calculations were carried out with the help of the Vienna ab initio simulation package (VASP) [49], [50] based on density functional theory.…”

Section: Theoretical Methodologymentioning

confidence: 99%

Zinc Tin Oxide Synaptic Device for Neuromorphic Engineering

et al. 2020

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Neuromorphic computing offers parallel data processing and low energy consumption and can be useful to replace conventional von Neumann computing. Memristors are two-terminal devices with varying conductance that can be used as synaptic arrays in hardware-based neuromorphic devices. In this research, we extensively investigate the analog symmetric multi-level switching characteristics of zinc tin oxide (ZTO)-based memristor devices for neuromorphic systems. A ZTO semiconductor layer is introduced between a complementary metal-oxide-semiconductor (CMOS) compatible Ni top electrode and a highly doped poly-Si bottom electrode. A variety of bio-realistic synaptic features are demonstrated, including long-term potentiation (LTP), long-term depression (LTD), and spike timing-dependent plasticity (STDP). The Ni/ZTO/Si device in which the adjustment of the number of states in conductance is realized by applying different pulse schemes is highly suitable for hardware-based neuromorphic applications. We evaluate the pattern recognition accuracy by implementing a system-level neural network simulation with ZTO-based memristor synapses. The density of states (DOS) and charge density plots reveal that oxygen vacancies in ZTO assist in generating resistive switching in the Ni/ZTO/Si device. The proposed ZTObased memristor composed of metal-insulator-semiconductor (MIS) structure is expected to contribute to future neuromorphic applications through further studies.

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New insight into strong correlated states realised in a ferroelectric and paraelectric chalcogenide Sn₂P₂S₆crystal

Abstract: The electronic properties of both the ferro and paraelectric phases of the Sn2P2S6 chalcogenide crystal were investigated using first principles methods. The Hubbard correction of the Hamiltonian was applied for this material for the first time.

Cited by 14 publications

References 61 publications

Electronic and Optical Properties of the TlInS₂ Crystal: Theoretical and Experimental Studies

Electronic and Optical Properties of the TlInS₂ Crystal: Theoretical and Experimental Studies

HLE17: An Efficient Way To Predict Band Gaps of Complex Materials

Zinc Tin Oxide Synaptic Device for Neuromorphic Engineering

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New insight into strong correlated states realised in a ferroelectric and paraelectric chalcogenide Sn2P2S6crystal

Abstract: The electronic properties of both the ferro and paraelectric phases of the Sn2P2S6 chalcogenide crystal were investigated using first principles methods. The Hubbard correction of the Hamiltonian was applied for this material for the first time.

Cited by 14 publications

References 61 publications

Electronic and Optical Properties of the TlInS2 Crystal: Theoretical and Experimental Studies

Electronic and Optical Properties of the TlInS2 Crystal: Theoretical and Experimental Studies

HLE17: An Efficient Way To Predict Band Gaps of Complex Materials

Zinc Tin Oxide Synaptic Device for Neuromorphic Engineering

Contact Info

Product

Resources

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New insight into strong correlated states realised in a ferroelectric and paraelectric chalcogenide Sn₂P₂S₆crystal

Electronic and Optical Properties of the TlInS₂ Crystal: Theoretical and Experimental Studies

Electronic and Optical Properties of the TlInS₂ Crystal: Theoretical and Experimental Studies