Bulletin of the American Physical Society
APS March Meeting 2024
Monday–Friday, March 4–8, 2024; Minneapolis & Virtual
Session A02: Ferroelectrics, Multiferroics, and Domain PhysicsFocus
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Sponsoring Units: DMP Chair: Suguru Yoshida, Pennsylvania State University Room: L100B |
Monday, March 4, 2024 8:00AM - 8:12AM |
A02.00001: Ferroelectricity-induced negative capacitance in microelectronic devices via phase-field simulations and machine learning Christian A Fernandez, Jorge A Munoz, Yadong Zeng, Prabhat Kumar, Andy Nonaka, Zhi (Jackie) Yao FerroX, a massively parallel 3D phase-field simulation code for modeling ferroelectric materials, was used to study the influence of the thicknesses of the insulator and ferroelectric layers in a metal-ferroelectric-insulator-semiconductor-metal (MFISM) device. Different combinations of the parameters that describe the polarization dynamics of the ferroelectric material were investigated, confirming the existence of negative capacitance. Gaussian process regression was applied to the data, showing that the dielectric thickness and the second-order Landau free energy parameter are the most important design parameters. Neural network models were trained on the data and used to optimize the device geometry and the materials properties. Details about the 3D visualization of the ferroelectric domain walls and other physical quantities will be discussed. |
Monday, March 4, 2024 8:12AM - 8:24AM |
A02.00002: Phase-field modeling for atoms Kairi Masuda, Andrew M Rappe Phase-field modeling has achieved great success in materials science to investigate, for example, crystallization, fracture, and ferroelectrics. However, phase-field modeling cannot be applied to atomic systems because they are based on continuum mechanics. In this talk, we will propose a phase-field modeling for atoms, in which an atom vibration is modelled as a Gauss distribution and their motion is calculated by the Cahn-Hilliard equation. Our methodology successfully reproduces a stabilization of the face-centered cubic structure of Cu metals under NVT and NPT ensembles. Furthermore, we will talk about our ongoing research, that is, we applied our methodology to ferroelectric materials, using a bond-valence interatomic potential of PbTiO3. We found that our methodology successfully reproduced the ferroelectric to paraelectric phase transition by the increment of temperature. |
Monday, March 4, 2024 8:24AM - 8:36AM |
A02.00003: Enhanced piezoelectric response at nanoscale vortex structures in ferroelectrics Nimish P Nazirkar, Xiaowen Shi, Edwin Fohtung The piezoelectric response is a measure of the sensitivity of a material's polarization to stress or its strain to an applied field. Using in-operando x-ray Bragg coherent diffraction imaging, we observe that topological vortices are the source of a five-fold enhancement of the piezoelectric response near the vortex core. The vortices form where several low symmetry ferroelectric phases and phase boundaries coalesce. Unlike bulk ferroelectric solid solutions in which a large piezoelectric response is associated with coexisting phases in the proximity of the triple point, the largest responses for pure BaTiO3 at the nanoscale are in spatial regions of extremely small spontaneous polarization at vortex cores. The response decays inversely with polarization away from the vortex, analogous to the behavior in bulk ceramics as the cation compositions are varied away from the triple point. We use first-principles-based molecular dynamics to augment our observations, and our results suggest that nanoscale piezoelectric materials with large piezoelectric response can be designed within a parameter space governed by vortex cores. Our findings have implications for the development of next-generation nanoscale piezoelectric materials [1]. |
Monday, March 4, 2024 8:36AM - 8:48AM |
A02.00004: Deterministically robust switching of ferroelectric polarization and spin cycloidal polarity in (111) monodomain BiFeO3 thin films Pratap Pal, Jonathon L Schad, Anuradha M Vibhakar, Roger D Johnson, Paolo G Paolo G. Radaelli, Chang-Beom Eom (111) BiFeO3 (BFO) thin film with single ferroelectric (FE), ferroelastic and antiferromagnetic (AFM) domains is desirable toward a deterministically switchable (by an electric field) memory device, as it has the highest ferroelectric polarization ever reported. However, it is extremely challenging to realize. Here, we show that epitaxial BFO film grown on orthorhombic NdGaO3 (NGO) (011)o substrate buffered by a thin SrRuO3 layer exhibits single FE, ferroelastic and AFM domains as probed by P-E loop (and PFM), synchrotron X-ray and non-resonant X-ray magnetic scattering measurements. Importantly, its single domain nature is found to be very robust over 10,000 times electric field switching of FE polarization and associated spin-cycloidal polarity, which is remarkable as BFO grown on cubic SrTiO3 is not truly single domain (single FE, but 3-AFM domains) and can degrade over less number of switching cycles. Unlike SrTiO3, the symmetry of the (111)pc plane is broken in case of NGO, which removes the degeneracy of the monoclinic domains, resulting associated single AFM domain with spin-cycloid along [1-10]. Also, the BFO film on NGO carries the orthorhombic distortion which helps in selecting a preferred path over others during electric field switching and thus, reducing the formation of charged domain wall which leads to robust and deterministic polarization reversal over many cycles. Thus, our study opens an avenue to explore (111) single domain BFO films toward prospective device applications. |
Monday, March 4, 2024 8:48AM - 9:00AM |
A02.00005: Title: Density Functional Theory Study of Vortex Structure in a Ferroelectric NanoparticleOral: Density Functional Theory Study of Vortex Structure in a Ferroelectric Nanoparticle Sowmya Srinivasan, Edwin Fohtung Topological defects in spontaneous polarization have garnered significant attention for their potential in engineering reconfigurable electronic devices. Using in-operando x-ray Bragg coherent diffraction, we identify the vortex core as a 1D nanorod within the nanocrystal. we observed the transformation path of the core of an individual vortex structure within a single BaTiO3 nanoparticle. Under an external electric field, the vortex core undergoes a reversible hysteretic transformation path [1, 2]. The paraelectric nanorod inside the ferroelectric nanoparticle can be viewed as a conductive channel. In this study, we employ ab initio molecular dynamics to complement the experimental observations, aiming to understand the impact of rotating polarization on the electronic spins of the nanorod. Our findings indicate that the directionality of the spin varies with the polar texture, suggesting new avenues for designing quantum magnetoelectric devices. We believe this work will provide valuable insights for future research on quantum computing and spin phenomena in ferroelectric nanomaterials. |
Monday, March 4, 2024 9:00AM - 9:12AM |
A02.00006: Structure Underlying Vortex Polarization Domains in Hexagonal ABO3 Trevor A Tyson, Sizhan Liu, Jerzy T Sadowski, Xiaochen Fang, Kai Du, Sang-Wook Cheong Oxide ABO3 systems, such as the hexagonal manganites, exhibit complex polarization domain structures. Possibly, a unique atomic structure hosts these intricate electric polarization patterns. We are examining the atomic-level structure utilizing electron and photon probes to determine how local structure and surface potential variations are connected to the observed polarization domains. Measurements with nanoscale x-ray beams are being used to ascertain the connection between the vortex patterns and the changes in the local atomic and electronic structure. |
Monday, March 4, 2024 9:12AM - 9:24AM |
A02.00007: Competing polar and antipolar phases in n=2 Ruddlesden-Popper niobates and tantalates from first principles Kishwar-E Hasin, Elizabeth A Nowadnick The Li-based layered Li2AB2O7 perovskites (A=Ca, Sr; B= Nb, Ta) have a crystal structure closely related to the n=2 Ruddlesden-Popper structure, where perovskite slabs interleave with lithium oxide layers. These materials host competing ferroelectric and antiferroelectric states which arise from coupled octahedral rotation distortions and (anti)polar instabilities. We combine density functional theory calculations with group theoretic analysis to elucidate the mechanism underlying the competition between these states. We also identify transition paths between the competing polar and antipolar states with very low energy barriers (less than 3 meV per formula unit) and show that stacking domain walls can facilitate an antipolar-polar transition. Additionally, we show that epitaxial strain tunes the energy balance between the polar and antipolar phases. |
Monday, March 4, 2024 9:24AM - 10:00AM |
A02.00008: Alterferroicity Invited Speaker: Shuai Dong Primary ferroicities like ferroelectricity and ferromagnetism are essential physical properties of matter. Multiferroics, with coexisting multiple ferroic orders in a single phase, provide a convenient route to magnetoelectricity. Even so, the general trade-off between magnetism and polarity remains inevitable, which prevents practicable magnetoelectric cross control in the multiferroic framework. Here an alternative strategy, i.e. the so-called alterferroicity, is proposed to circumvent the magnetoelectric exclusiveness, which exhibits multiple but non-coexisting ferroic orders. The natural exclusion between magnetism and polarity, as an insurmountable weakness of multiferroicity, becomes a distinct advantage in alterferroicity, making it an inborn rich ore for intrinsic strong magnetoelectricity. The general design rules for alterferroic materials rely on the competition between the instabilities of phononic and electronic structures in covalent systems. Based on primary density functional theory calculations, Ti-based trichalcogenides are predicted to be alterferroic candidates, which exhibit unique seesaw type magnetoelectricity. This alterferroicity, as an emerging branch of ferroic family, re-shapes the framework of magnetoelectricity, going beyond the established scenario based on multiferroicity. |
Monday, March 4, 2024 10:00AM - 10:12AM |
A02.00009: Unlocked polarity and chirality at domain walls of the polar chiral crystal Ni3TeO6 Weizhe Zhang, Xiaoyu Guo, Youngjun Ahn, Junjie Yang, Tony Chiang, John T Heron, Sang-Wook Cheong, Liuyan Zhao It has been of central interest of multiferroic research to explore the nature of coupled order parameters of their domain states. On the other hand, domain walls, the boundaries between different neighboring domains, can be of unique interest, as they may host properties distinct from the domains. Yet, the research attention on domain walls is much less than that on domains. Ni3TeO6, a promising multiferroic candidate, hosts an interesting interlock relationship between polarity and chirality. In this presentation, we will report our results obtained by the Second Harmonic Generation (SHG) microscopy that show a ten-fold enhancement of the SHG response at domain walls relative to the signal from the domains. Further, Transmitted Circular Birefringence (TCB) microscopy reveals zero TCB signal at the domain wall. The enhanced SHG signal and the suppressed TCB signal suggests the decoupling between polarity and chirality at the domain walls. We will further discuss our understanding of these measurements in terms of distinct behaviors observed at domain walls. |
Monday, March 4, 2024 10:12AM - 10:24AM |
A02.00010: Rotation Induced Antiferroelectric-like Double Hysteresis of Perovskites Seongjoo Jung, Turan Birol Antiferroelectric materials host both polar and anti-polar order parameters, and typically exhibit significant discontinuities in the first derivative of order parameters as a function of applied electric field, which results in double-hysteresis behavior useful for energy storage. In this talk, we investigate the coupling between the commonly observed oxygen octahedral rotations and polarization in strained perovskites, and the results of it on the hysteresis curves. We show that tuning the relative strength of polar and rotational instabilities leads to nontrivial hysteresis behavior. Consequently, the rotation coupling with polarization leads to an expanded search space of materials exhibiting antiferroelectric-like double hysteresis. |
Monday, March 4, 2024 10:24AM - 10:36AM |
A02.00011: First-principles high-throughput discovery of charge ordered ferroelectrics Jose Cuevas-Medina, Natasa Stojic, Nadia Binggeli, Sebastian E Reyes-Lillo Charge ordered ferroelectricity arises from the combination of a non polar structural distortion and a charge density wave ordering. Despite considerable fundamental and technological interest on charge ordered ferroelectrics, only a relatively small number of examples are known, and therefore, there is limited understanding of their properties and functionalities. In this work, we use first principles calculations to perform a high throughput search of new charge ordered ferroelectrics in the Materials Project database. We use relevant symmetry and physical descriptors such as polar space groups, positive band gap, multiple valence ions, local symmetries among metal sites, and energy above hull to select 80 candidate charge ordered ferroelectrics. Subsequently, we use first principles calculations to investigate the polarization switching and charge ordering states of selected promising cases. We discuss several challenges for high-throughput search of charge ordered ferroelectrics such as the choice of functional, the description of localized electronic states, and electron-lattice coupling. We use ab-initio calculations to compute the valence states of materials and extend the bond valence sum method implemented in Materials Project to a larger set of transition metals. This work is supported by ANID FONDECYT Regular 1220986. |
Monday, March 4, 2024 10:36AM - 10:48AM |
A02.00012: First-principles study of KTaO3 under uniaxial strain Zach Van Fossan, Turan Birol Perovskite oxides often undergo structural phase transitions due to phonons that become unstable under strain, where novel phenomena such as ferroelectricity or multiferroicity emerge. As a result, first-principles studies of perovskites under biaxial strain abound. In this study, we perform a first principles investigation of the phonon dispersions and phase diagram of the incipient ferroelectric KTaO3 under uniaxial strain. We find that ferroelectricity can be induced by compressive uniaxial strain, and that the strain axis is important in determining the critical strain for the emergence of polarization. These results provide insight on the intricate relation between vibrational modes and strain, and allows a comparison of uniaxial and biaxial strain boundary conditions. |
Monday, March 4, 2024 10:48AM - 11:00AM |
A02.00013: Liquid-crystal polarization ordering and two-step melting in ferroelectric/dielectric superlattices Fernando Gómez-Ortiz, Monica E Graf, Javier Junquera, Jorge Iñiguez, Hugo Aramberri Static domains are commonly observed in ultra-thin ferroelectric materials at low temperatures. However, upon increasing temperature these domains might become mobile with a concomitant high dielectric response. In this article we report the two-step melting of the polar order in PbTiO3/SrTiO3 superlattices upon increasing temperature, resembling the phase sequence of liquid-crystals when the polarization is mainly directed along the c-direction. By means of atomistic second-principles simulations we follow the dynamics of the system and infer the mechanism underneath the melting of the crystalline structure until reaching an isotropic behaviour. Moreover, we quantify the inverse lifetimes of the polarization domains showing a strong dependence on temperature ranging from tens of gigahertz to terahertz in a narrow temperature window. |
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