Article
Chemistry, Physical
Dong Chen, Chun-Lei Wang
Summary: The study demonstrates a strong magnetoelectric coupling in a La0.75Sr0.25MnO3/BaTiO3 superlattice, achieving reversible transitions between ferromagnetism, ferrimagnetism, and antiferromagnetism by controlling the magnitude and spin direction of the Mn magnetic moments.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Chemistry, Multidisciplinary
Wenxuan Wang, Wei Sun, Hang Li, Ying Bai, Fengzhu Ren, Caiyin You, Zhenxiang Cheng
Summary: This research focuses on nonvolatile electrical control of magnetism in 2D van der Waals materials, specifically by designing a multiferroic heterostructure with a CrOBr ferromagnetic bilayer and an In2Se3 ferroelectric monolayer. The weaker interlayer exchange coupling in the CrOBr bilayer allows for easier regulation by ferroelectric polarization, enabling reversible shifts between ferromagnetic and antiferromagnetic ordering. This electrically controlled interlayer magnetic coupling may have practical applications in high-sensitivity sensors and high-density data storage using 2D vdW bilayer magnets.
Article
Physics, Applied
Yun-Wen Chen, C. W. Liu
Summary: The stability of hafnium and zirconium oxide ferroelectric orthorhombic phases under shear strain was investigated using atomic modeling and density functional theory calculations. It was found that the oIV phase acts as a buffer state preventing transformation of the oIII phase into another phase and preserving the remanent polarization.
APPLIED PHYSICS LETTERS
(2023)
Article
Materials Science, Multidisciplinary
A. M. Smirnov, A. V. Kremleva, A. . Yu. Ivanov, A. V. Myasoedov, L. A. Sokura, D. A. Kirilenko, Sh. Sh. Sharofidinov, A. E. Romanov
Summary: This study presents the experimental data on orientation relationships for HVPE-grown K-Ga2O3 film on a-Al2O3 substrate and the theoretical model describing growth orientation dependences of stress-strain state and piezoelectric polarization in K-(AlxGa1-x)2O3 films with orthorhombic crystal structure grown on a-Al2O3 and K-Al2O3 substrates. Two possibilities for variation in films growth orientation for K-Ga2O3/a-Al2O3 and K-(AlxGa1-x)2O3/K-Al2O3 heterostructures are considered. The changes in elastic strain field and piezoelectric polarization in the film caused by differences in values of lattice parameters, elastic, and piezoelectric constants are demonstrated. Growth planes for K-Ga2O3/a-Al2O3 and K-(AlxGa1-x)2O3/K-Al2O3 heterostructures with low internal stresses and low or zero values of piezoelectric polarization are found.
MATERIALS & DESIGN
(2023)
Article
Materials Science, Multidisciplinary
Xiaoqin Ke, Zhengkai Hong, Qianqian Ma, Xin Wen, Zhiguo Wang, Sen Yang, Lixue Zhang, Dong Wang, Longlong Shu, Qian Deng, Shengping Shen, Xiaobing Ren, Yunzhi Wang
Summary: Flexoelectric materials, such as ferroelectrics, have the potential to be used in actuators and sensors due to their ability to generate polarization in response to a strain gradient. However, the flexoelectric coefficients of most dielectrics are too small for practical use. In this study, we demonstrate that by doping BaTiO3 with BaZrO3, the flexoelectric coefficient can be significantly enhanced through tuning the first-order paraelectric-ferroelectric phase transition, providing a general design method for achieving high flexoelectric coefficients in a wide range of ferroelectric systems.
Article
Nanoscience & Nanotechnology
Yizhen Jia, Fangxue Luo, Xiamin Hao, Qingling Meng, Wenzhen Dou, Ling Zhang, Jinge Wu, Shuwei Zhai, Miao Zhou
Summary: Recent research has identified the orthorhombic phase of PbO as a promising candidate for 2D ferroelectrics, with good stability, intrinsic valley polarization, and a high Curie temperature. The ferroelectricity of PbO is strain-tunable and can coexist with ferroelasticity in the film, opening up possibilities for 2D multiferroics.
ACS APPLIED MATERIALS & INTERFACES
(2021)
Article
Materials Science, Multidisciplinary
Wei Peng, Junsik Mun, Qidong Xie, Jingsheng Chen, Lingfei Wang, Miyoung Kim, Tae Won Noh
Summary: The research shows that in compressed strained BaTiO3 ultrathin films, the intentional introduction of oxygen vacancies can create nanoscale polarization structures, opening a new path for understanding and generating topological polar objects.
NPJ QUANTUM MATERIALS
(2021)
Article
Nanoscience & Nanotechnology
Yongjian Luo, Zhen Wang, Yu Chen, Minghui Qin, Zhen Fan, Min Zeng, Guofu Zhou, Xubing Lu, Xingsen Gao, Deyang Chen, Jun-Ming Liu
Summary: Ferroelectrics with negative capacitance effects can amplify the gate voltage in field-effect transistors for low power operation. The tuning of negative capacitance effect in ferroelectric KNbO3 through strain engineering is demonstrated, where the voltage reduction and negative slope in polarization-electric field curves can be controlled by imposing various epitaxial strains. Adjusting the negative curvature region in the polarization-energy landscape under different strain states is responsible for the tunable negative capacitance. This work paves the way for fabricating low-power devices and reducing energy consumption in electronics.
ACS APPLIED MATERIALS & INTERFACES
(2023)
Article
Physics, Applied
M. J. Zou, Y. L. Tang, Y. P. Feng, W. R. Geng, X. L. Ma, Y. L. Zhu
Summary: This research investigates the impact of flexoelectricity on nanoscale ferroelectric thin films, revealing that the domain switching in strain-gradient PbTiO3 films is influenced by an additional flexoelectric field. The study proposes an effective method to stabilize the ferroelectric polarization in nanoscale ferroelectric films.
JOURNAL OF APPLIED PHYSICS
(2021)
Article
Chemistry, Physical
Moloud Kaviani, Ulrich Aschauer
Summary: Complex oxide functionality, such as ferroelectricity, magnetism or superconductivity, is often achieved in epitaxial thin-film geometries. However, the stability and electronic structure of oxygen vacancies, which are the dominant type of defect in these materials, have been primarily studied in bulk or strained bulk, neglecting the interfaces and surfaces present in thin-film geometries. In this study, density functional theory calculations were used to investigate oxygen vacancies in a SrMnO3 thin film grown on a SrTiO3 substrate. The results show that surface and interface effects lead to significant differences in the stability and electronic structure of oxygen vacancies in thin-film geometries compared to the (strained) bulk.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Materials Science, Multidisciplinary
Chengdong Liu, Xian Zi, Hui-Miao Li, Kai-Ge Gao, Jiawang Hong, Jun Tao, Zi-Shuo Yao
Summary: This study investigates the effects of H/D isotopic substitution on a weak H-bonded compound and reveals that anisotropic deuteration of the complex cations leads to significant changes in its ferroelectric properties.
Article
Physics, Applied
Wei Wei, Guoqing Zhao, XuePeng Zhan, Weiqiang Zhang, Pengpeng Sang, Qianwen Wang, Lu Tai, Qing Luo, Yuan Li, Can Li, Jiezhi Chen
Summary: This study investigates the polarization switching pathways of orthorhombic HfO2 through first-principles calculations, revealing the importance of interface termination in determining the existence of two switching pathways and showing that the SA pathway has higher critical values. The application of lattice strains can induce a ferroelectric-paraelectric phase transition, but the trends of P-s and E-b under the same lattice strains vary depending on the switching pathways. However, strain engineering can efficiently improve E-b and P-s for both pathways in o-HfO2 films by carefully designing interfacial tail atoms.
JOURNAL OF APPLIED PHYSICS
(2022)
Article
Materials Science, Multidisciplinary
Afifa Yousaf, S. Nazir
Summary: This study investigates the electronic, magnetic, and ferroelectric properties of Pb2CoTeO6 material under different strains using first-principles calculations. The results show significant spontaneous polarization and magnetocrystalline anisotropy constant in the material, which have potential applications in optics and solar cell industry.
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
(2022)
Article
Chemistry, Physical
Oliver Paull, Changsong Xu, Xuan Cheng, Yangyang Zhang, Bin Xu, Kyle P. Kelley, Alex de Marco, Rama K. Vasudevan, Laurent Bellaiche, Valanoor Nagarajan, Daniel Sando
Summary: Epitaxial strain and orientation engineering have been combined to create a low-symmetry phase of BiFeO3 with enhanced piezoelectric response, which undergoes a transition to the tetragonal-like polymorph under electric field. This results in an enhanced piezoelectric response throughout the film and associated field-induced reversible strains. This approach offers a way to improve the functionalities of thin-film piezoelectrics, with potential applications in other functional oxides.
Article
Chemistry, Multidisciplinary
Xueying Liu, Chenhai Shen, Xueping Li, Tianxing Wang, Mengjie He, Lin Li, Ying Wang, Jingbo Li, Congxin Xia
Summary: Due to unique magnetoelectric coupling effects, two-dimensional multiferroic van der Waals heterostructures (vdWHs) show great potential for next-generation information processing and storage devices. By designing vdWHs with different stacking patterns, different band alignments and semiconductor transitions can be achieved, providing a possible route to realize nanoscale multifunctional spintronic devices.
Article
Instruments & Instrumentation
G. Angloher, M. R. Bharadwaj, I. Dafinei, N. Di Marco, L. Einfalt, F. Ferroni, S. Fichtinger, A. Filipponi, T. Frank, M. Friedl, A. Fuss, Z. Ge, M. Heikinheimo, K. Huitu, M. Kellermann, R. Maji, M. Mancuso, L. Pagnanini, F. Petricca, S. Pirro, F. Probst, G. Profeta, A. Puiu, F. Reindl, K. Schaffner, J. Schieck, D. Schmiedmayer, C. Schwertner, M. Stahlberg, A. Stendahl, F. Wagner, S. Yue, V. Zema, Y. Zhu, A. Bento, L. Canonica, A. Garai
Summary: Low-temperature calorimeters based on Transition Edge Sensors (TESs) are suitable for rare event searches. The novel design of the thermometer coupling, called remoTES, extends the applicability of the TES technology to a wider range of potential absorber materials, including hygroscopic and low melting point materials. Experimental results show that remoTES calorimeters achieve high energy resolution for both silicon and alpha-TeO2 absorbers. The simplified production process and higher reproducibility make remoTES calorimeters more desirable for large detector arrays.
NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION A-ACCELERATORS SPECTROMETERS DETECTORS AND ASSOCIATED EQUIPMENT
(2023)
Article
Physics, Condensed Matter
C. Autieri, M. Cuoco, G. Cuono, S. Picozzi, C. Noce
Summary: This study investigates the magnetic, electronic, orbital, and structural properties of Ga-doped LaMnO3. The gallium doping reduces the Jahn-Teller effect and the bandgap, but does not lead to a metallic phase due to the reduction in Mn bandwidth. Ga-doping also reduces the orbital order of the antiferromagnetic phase. At x=0.50, Ga-doping promotes the formation of an insulating ferromagnetic phase.
PHYSICA B-CONDENSED MATTER
(2023)
Article
Materials Science, Multidisciplinary
Giulia Venditti, Maria Eleonora Temperini, Paolo Barone, Jose Lorenzana, Maria N. Gastiasoro
Summary: Motivated by the discovery of superconductivity in KTaO3-based heterostructures, this study proposes a pairing mechanism based on spin-orbit assisted coupling between conduction electrons and ferroelectric modes. Ab initio frozen-phonon computations show a linear-in-momentum Rashba-like coupling, with a strong angular dependence, in the lower j = 3/2 manifold, deviating from the conventional isotropic Rashba model. The anisotropy of the Rashba interaction is captured by a microscopic toy model for the t(2g) electrons, and additional symmetry allowed terms beyond odd-parity spin-conserving inter-orbital hopping processes are needed to describe the Rashba-like polar interaction.
JOURNAL OF PHYSICS-MATERIALS
(2023)
Article
Chemistry, Physical
G. De Thomasis, A. Galante, G. Fioravanti, L. Ottaviano, M. Alecci, G. Profeta
Summary: We calculate the spin-lattice relaxation time of water in contact with graphene oxide using molecular dynamics simulations. The water-graphene oxide interaction is characterized by calculating the relaxation properties of bulk water and the contact angle, and comparing them with experimental data. The effect of graphene oxide on the dynamics and relaxation properties of water in different conditions and concentrations is investigated. Despite the diamagnetic nature of graphene oxide, the confined bilayers strongly affect the longitudinal relaxation properties of interfacial water due to hydrogen bonds with oxygen groups, making it a promising platform for studying water dynamics in confined geometries and a potential contrast-agent for MRI applications.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Inorganic & Nuclear
Kunihiro Yananose, Ewan R. Clark, Paul J. Saines, Paolo Barone, Alessandro Stroppa, Jaejun Yu
Summary: In this study, we report the synthesis of [C(NH2)(3)]Cr(HCOO)(3), which stabilizes Cr2+ in the formate perovskite structure. We investigate the magnetic properties and their relationship with the crystal structure, using first-principles calculations, symmetry analysis, and model Hamiltonian analysis. We establish a general model for the orbital magnetic moment of [C(NH2)(3)]M(HCOO)(3) (M = Cr, Cu) based on perturbation theory, and analyze their spin and orbital textures in k-space, which exhibit unique characteristics.
INORGANIC CHEMISTRY
(2023)
Editorial Material
Multidisciplinary Sciences
Qian Song, Connor A. Occhialini, Emre Ergecen, Batyr Ilyas, Danila Amoroso, Paolo Barone, Jesse Kapeghian, Kenji Watanabe, Takashi Taniguchi, Antia S. Botana, Silvia Picozzi, Nuh Gedik, Riccardo Comin
Article
Physics, Multidisciplinary
Maria N. Gastiasoro, Maria Eleonora Temperini, Paolo Barone, Jose Lorenzana
Summary: In this study, the linear coupling between conduction electrons and ferroelectric soft transverse modes in SrTiO3 is investigated using ab initio computations and a microscopic model. A strong Rashba-like coupling is found, which can be remarkably strong for certain polar eigenvector forms. The dome behavior in SrTiO3 is explained as a result of momentum-dependent quenching of angular momentum due to a competition between spin-orbit and hopping energies. These findings provide a compelling theoretical mechanism for understanding bulk superconductivity in doped SrTiO3.
PHYSICAL REVIEW RESEARCH
(2023)
Article
Materials Science, Multidisciplinary
Thi Phuong Thao Nguyen, Kunihiko Yamauchi
Summary: In this paper, the anomalous Hall effect in the perovskite CaCrO3 is studied as a representative of collinear antiferromagnetic materials. It is found that the C-type antiferromagnetic ordering generates a sizable anomalous Hall conductivity. The enhanced effect is attributed to the spin splitting of Cr-3d bands induced by spin-orbit coupling near the Fermi energy.
Article
Materials Science, Multidisciplinary
Francesco Macheda, Thibault Sohier, Paolo Barone, Francesco Mauri
Summary: Studies show that the electron-phonon interaction and phonon frequencies of doped polar semiconductors are highly sensitive to long-range Coulomb forces and screening effects of free carriers. A linear-response dielectric-matrix formalism is used to properly account for these screening effects, allowing for controlled approximations. Computational methods have been proposed to evaluate effective charges and the static dielectric function of doped two-dimensional semiconductors from first principles. Results suggest that doping in disproportionated graphene leads to a significant reduction in optical Frohlich and acoustic piezoelectric couplings, as well as the slope of optical longitudinal modes.
Article
Materials Science, Multidisciplinary
Chiara Bigi, Lei Qiao, Chao Liu, Paolo Barone, Monica Ciomaga Hatnean, Gesa-R. Siemann, Barat Achinuq, Daniel Alexander Mayoh, Giovanni Vinai, Vincent Polewczyk, Deepak Dagur, Federico Mazzola, Peter Bencok, Thorsten Hesjedal, Gerrit van der Laan, Wei Ren, Geetha Balakrishnan, Silvia Picozzi, Phil D. C. King
Summary: Mn3Si2Te6 is a rare layered ferrimagnet that exhibits colossal angular magnetoresistance. Our study reveals that Mn-Te hybridization enhances magnetic anisotropy and strengthens the magnetic frustration, stabilizing the ferrimagnetic order. Exchange interactions and antisymmetric exchange play crucial roles in determining the ordering temperature.
Article
Materials Science, Multidisciplinary
John M. Wilkinson, Stephen J. Blundell, Sebastian Biesenkamp, Markus Braden, Thomas C. Hansen, Kacper Koteras, Wojciech Grochala, Paolo Barone, Jose Lorenzana, Zoran Mazej, Gasper Tavcar
Summary: KAgF3 is a quasi-one-dimensional quantum antiferromagnet with interesting structural and magnetic transitions. At low temperatures, it orders as an A-type antiferromagnet with an ordered moment. Previous magnetometry study provides evidence for an intermediate phase at T-N1 < T < T-N2, but its nature remains unknown.
Article
Materials Science, Multidisciplinary
Kunihiko Yamauchi, Ikutaro Hamada
Summary: The effect of hydrogen doping on the crystal structure and electronic state of SmNiO3 was investigated using density functional theory. It was found that 50% hydrogen doping results in a stable atomic structure with insulating property. The stable structure exhibits a unique charge distribution pattern and Jahn-Teller distortion.
Article
Materials Science, Multidisciplinary
Dario Mastrippolito, Jing Wang, Gianni Profeta, Luca Ottaviano
Summary: In this study, the magnetic properties of two-dimensional CrCl3 systems were investigated using density functional theory and Monte Carlo simulations. It was found that the introduction of Cl vacancies leads to a linear increase in magnetic moment, strengthening the ferromagnetic state and increasing the Curie temperature. Additionally, the presence of oxygen impurities results in the formation of a stable ordered phase, with antiferromagnetic coupling between chromium and oxygen atoms, giving rise to a two-dimensional ferrimagnetic hexagonal lattice system with a high magnetic ordering temperature.
JOURNAL OF PHYSICS-MATERIALS
(2022)
Article
Materials Science, Multidisciplinary
Kira Riedl, Danila Amoroso, Steffen Backes, Aleksandar Razpopov, Thi Phuong Thao Nguyen, Kunihiko Yamauchi, Paolo Barone, Stephen M. Winter, Silvia Picozzi, Roser Valenti
Summary: Motivated by recent research on two-dimensional frustrated lattices, this study investigates the origin of possible magnetism in the monolayer family of triangular lattice materials MX2. It is found that the effects of spin-orbit coupling (SOC) can be tuned through ligand elements, and effective spin models are identified through ab initio approaches.