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We have investigated the effects of number of layers on the structural, vibrational, electronic and optical properties of $\alpha$-PbO using first principles calculations. Our theoretical calculations have shown that four Raman active modes…

介观与纳米尺度物理 · 物理学 2019-03-27 Ali Bakhtatou , Fatih Ersan

Interfaces at the two-dimensional limit in oxide materials exhibit a rich span of functionality that differs significantly from the bulk behavior. Among such interfaces, domain walls in ferroelectrics draw special attention because they can…

材料科学 · 物理学 2020-02-19 Maya Barzilay , Yachin Ivry

In this work we analyze the finite-size effects on the structural properties and on the polarization of the rhombohedral phase of HfO$_2$ subjected to a biaxial compressive strain. We show how the presence of surface charges affects the…

材料科学 · 物理学 2022-10-12 Francesco Delodovici , Paolo Barone , Silvia Picozzi

Epsilon-near-zero materials are exceptional candidates for studying electrodynamics and nonlinear optical processes at the nanoscale. We demonstrate that by alternating a metal and a highly doped conducting-oxide, the epsilon-near-zero…

光学 · 物理学 2020-07-17 Maria Antonietta Vincenti , Domenico de Ceglia , Michael Scalora

Based on first-principles and model calculations we investigate the effect of polar interfaces on the ferroelectric stability of thin-film ferroelectrics. As a representative model, we consider a TiO2-terminated BaTiO3 film with LaO…

材料科学 · 物理学 2010-10-05 Y. Wang , M. K. Niranjan , K. Janicka , J. P. Velev , M. Ye. Zhuravlev , S. S. Jaswal , E. Y. Tsymbal

Density functional theory is used to investigate the effect of biaxial strain on the structural, electronic and magnetic properties of [111]-oriented NdNiO$_3$, as a representative of the rare-earth perovskites that undergo…

材料科学 · 物理学 2025-07-29 Alexander Lione , Jorge Íñiguez-González , Nicholas C. Bristowe

By performing first-principles calculations, we systematically explore the effect of epitaxial strain on the structure and properties of multiferroic TbMnO3. We show that, although the unstrained bulk TbMnO3 displays a non-collinear…

材料科学 · 物理学 2015-05-20 Yusheng Hou , Jihui Yang , Xingao Gong , Hongjung Xiang

Metal oxides with strong nonlinear optical properties and wide transparency window are key materials for the development of compact and efficient photonic integrated circuits used for electro-optic modulators and entangled photon sources.…

Two-dimensional (2D) ferroelectrics offer the potential for ultrathin flexible nanoelectronics, typically utilizing a metal-ferroelectric-metal sandwich structure as the functional unit. Electrodes can either contribute free carriers to…

材料科学 · 物理学 2023-11-17 Jiawei Huang , Changming Ke , Zhuang Qian , Shi Liu

The alkaline earth binary oxides adopt a simple rocksalt structure and form an important family of compounds because of their large presence in the earth's mantle and their potential use in microelectronic devices. In comparison to the…

材料科学 · 物理学 2021-04-06 Eric Bousquet , Nicola A. Spaldin , Philippe Ghosez

Photodetectors (PDs) are essential in imaging, communication, and sensing technologies. However, their reliance on external power makes them energy-consuming. This creates a strong need for self-powered PDs as a sustainable alternative. ZnO…

Flexoelectricity describes the coupling between polarization and strain/stress gradients in insulating crystals. In this paper, using the Landau-Ginsburg-Devonshire phenomenological approach, we found that flexoelectricity could increase…

材料科学 · 物理学 2015-06-04 Hao Zhou , Jiawang Hong , Yihui Zhang , Faxin Li , Yongmao Pei , Daining Fang

The existence of ferroelectricity in {$\mathrm{BiMnO}_3$} has been a long-standing question for both experimentalists and theorists. In addition to a highly distorted bulk structure, the ionic crystal planes cause a large roughness in thin…

材料科学 · 物理学 2017-04-11 Yun-Peng Wang , J. N. Fry , Hai-Ping Cheng

Extrinsic multiferroic hybrid structures consisting of ferromagnetic and ferroelectric layers elastically coupled to each other are promising due to their robust magnetoelectric effects even at room temperature. For a quantitative analysis…

材料科学 · 物理学 2013-01-16 Stephan Gepraegs , Matthias Opel , Sebastian T. B. Goennenwein , Rudolf Gross

We address the question of how the electrocaloric effect in epitaxial thin films of the prototypical ferroelectric BaTiO$_3$ is affected by the clamping to the substrate and by substrate-induced misfit strain. We use molecular dynamics…

材料科学 · 物理学 2014-06-02 Madhura Marathe , Claude Ederer

The sensitivity of ferroelectric domain walls to external stimuli makes them functional entities in nanoelectronic devices. Specifically, optically driven domain reconfiguration with in-plane polarization is advantageous and thus highly…

Superconducting cavity electro-optics (EO) presents a promising route to coherently convert microwave and optical photons and distribute quantum entanglement between superconducting circuits over long-distance through an optical network.…

Nanoscale enables a broad range of electromechanical coupling mechanisms that are forbidden or negligible in the materials. We conduct a theoretical study of the electromechanical response of thin paraelectric films with mobile vacancies…

材料科学 · 物理学 2013-05-29 A. N. Morozovska , E. A. Eliseev , G. S. Svechnikov , S. V. Kalinin

Electronic ferroelectricity from charge ordering (CO) is currently a significant issue that has been extensively investigated in the charge/spin frustrated LuFe2O4 system. Chemical substitution and structural layer intercalation have been…

强关联电子 · 物理学 2008-03-17 H. X. Yang , Y. Zhang , C. Ma , H. F. Tian , Y. B. Qin , Y. G. Zhao , J. Q. Li

Thin-film lithium niobate is a promising platform owing to its large electro-optic coefficients and low propagation loss. However, the large footprints of devices limit their application in large-scale integrated optical systems. A crucial…

光学 · 物理学 2023-04-17 Nuo Chen , Kangping Lou , Yalong Yu , Xuanjian He , Tao Chu