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| 1 | Properties of ferroelectric nanodots embedded in a polarizable medium: Atomistic simulations 显示文摘 | PROSANDEEV S BELLAICHE L | 2006 | Physical Review Letters2006，97，16： | 1 |
| 2 | A New Lead Family of Perovskites with a Diffuse Phase Transition: NaNbO3-based Solid Solutions显示文摘 | Raevski I P Prosandeev S A | 2003 | Journal of Physics and Chemistry of Solids2003，63，： | 1 |
| 3 | Controlling toroidal moment by means of an inhomogeneous static field:an ab initio study显示文摘 | Prosandeev S Ponomareva I Kornev I Naumov I Bellaiche L | 2006 | Phys Rev Lett2006，96，23： | 1 |
| 4 | High Dielectric Permittivity in AFel/2B1/2O3Nonferroeleetric Perovskite Ceramics(A=Ba,Sr,Ca;B=Nb,Ta,Sb)显示文摘 | Raevski I P Prosandeev S A Bogatin A S | 2003 | Journal of Applied Physics2003，93，7： | 1 |
| 5 | Electrocaloric effect in bulk and low-dimensional ferroelectrics from first principles显示文摘 | Prosandeev S Ponomareva I Bellaiche L | 2008 | Physics Review B2008，，05： | 1 |
| 6 | Highdielectric permittivity in AFe ( 1/2 ) B ( 1/2 ) O ( 3 ) nonferroelectric perovskite ceramics ( A = Ba, Sr, Ca; B = Nb, Ta, Sb)显示文摘 | Raevski I P Prosandeev S A Bogatin A S | 2003 | JAppl Phys2003，93，： | 1 |
| 7 | High dielectric permittivity in AFe1/2 B1/2 O3 non ferroelectric perovskite ceramics (A=Ba,Sr,Ca; B =Nb,Ta,Sb)显示文摘 | I.P.Raevski S A Prosandeev A S Bogatin | | 0，，07： | 1 |
| 8 | Control of ferroelectricity and magnetism in multi-ferroic BiFeO3 by epitaxial strain显示文摘 | D. Sando A. Agbelele C. Daumont D. Rahmedov W. Ren I. C. Infante S. Lisenkov S. Prosandeev S. Fusil E. Jacquet C. Carrétéro S. Petit M. Cazayous J. Juraszek J.-M. Le Breton L. Bellaiche B. Dkhil A. Barthélémy M. Bibes | 2014 | Philosophical Transactions of the Royal Society A: Mathematical Physical and Engineering Sciences2014，，2009： | 1 |
| 9 | Strain control of layer-resolved negative capacitance in superlattices显示文摘Negative capacitance in BaTiO_(3)/SrTiO_(3) superlattices is investigated by Monte Carlo simulations in an atomistic effective Hamiltonian model,using fluctuation formulas for responses to the local macroscopic field that incorporates depolarizing fields.We show that epitaxial strain can tune the negative capacitance of the BaTiO_(3) ferroelectric layer and the overall capacitance of the system.In addition,we predict and explain an original switching of the negative capacitance from the BaTiO3 layer to the SrTiO_(3) layer at low temperatures for intermediate strains. | Raymond Walter Sergey Prosandeev Charles Paillard L.Bellaiche | 2020 | npj Computational Materials2020，，1： | 0 |
| 10 | Displacement Current in Domain Walls of Bismuth Ferrite显示文摘In 1861,Maxwell conceived the idea of the displacement current,which then made laws of electrodynamics more complete and also resulted in the realization of devices exploiting such displacement current.Interestingly,it is presently unknown if such displacement current can result in large intrinsic ac current in ferroic systems possessing domains,despite the flurry of recent activities that have been devoted to domains and their corresponding conductivity in these compounds.Here,we report firstprinciples-based atomistic simulations that predict that the transverse(polarization-related)displacement currents of 71°and 109°domains in the prototypical BiFeO_(3) multiferroic material are significant at the walls of such domains and in the GHz regime,and,in fact,result in currents that are at least of the same order of magnitude than previously reported dc currents(that are likely extrinsic in nature and due to electrons).Such large,localized and intrinsic ac currents are found to originate from low-frequency vibrations at the domain walls,and may open the door to the design of novel devices functioning in the GHz or THz range and in which currents would be confined within the domain wall. | Sergey Prosandeev Yurong Yang Charles Paillard L.Bellaiche | 2018 | npj Computational Materials2018，，1： | 0 |
| 11 | Structural transitions in Pb(In_(1/2)Nb_(1/2))O_(3) under pressure显示文摘Room-temperature Raman scattering and x-ray difraction measurements together with first principles calculations were employed to invetigate the behavior of disordered Pb(In_(1/2)Nb_(1/2))O_(3)(PIN)under pressure up to 50GPa.Raman spectra show broad bands but a peak near the 380cm^(-1) increases its intensity with pressure.The linewidth of the band at 550cm^(-1) also increases with pressure,while two of the Raman peaks merge above 6GPa.Above 16 GPa,we observe additional splitting of the band at 50cm^(-1).The pressure evolution of the diffraction patterns for PIN shows obvious Bragg peaks splitting above 16GPa;consistent with a symmetry lowering transition.The transition at 0.5 GPa is identified as a pseudo-cubic to orthorhombic(Pbam)structural change whereas the transition at 16GPa is istructure and associated with changes in linear compresibility and octahedral titling,and the transition at 30 GPa is associated to an orthorhombic to monoclinic change.First-principles calculations indicate that the Pbam structure is ground state with antiferrodisdortion consistent with experiment. | Muhtar Ahart Maddury Somayazulu Seiji Kojima Naohiko Yasuda Sergey Prosandeev Russell J.Hemley | 2015 | Journal of Advanced Dielectrics2015，5，4： | 0 |
| 12 | Strain-induced resonances in the dynamical quadratic magnetoelectric response of multiferroics显示文摘For the last few years,the research interest in magnetoelectric(ME)effect,which is the cross-coupling between ferroelectric and magnetic ordering in multiferroic materials,has experienced a significant revival.The extensive recent studies are not only conducted towards the design of sensors,actuators,transducers,and memory devices by taking advantage of the cross-control of polarization(or magnetization)by magnetic(or electric)fields,but also aim to create a clearer picture in understanding the sources of ME responses and the novel effects associated with them.Here we derive analytical models allowing to understand the striking and novel dynamics of ME effects in multiferroics and further confirm it with atomistic simulations.Specifically,the role of strain is revealed to lead to the existence of electroacoustic magnons,a new quasiparticle that mixes acoustic and optical phonons with magnons,which results in resonances and thus a dramatic enhancement of magnetoelectric responses.Moreover,a unique aspect of the dynamical quadratic ME response under a magnetic field with varying frequencies,which is the second harmonic generation(SHG),has not been discussed prior to the present work.These SHGs put emphasis on the fact that nonlinearities should be considered while dealing with such systems. | S.Omid Sayedaghaee Charles Paillard Sergey Prosandeev Bin Xu Laurent Bellaiche | 2020 | npj Computational Materials2020，，1： | 0 |
| 13 | Dynamics of antipolar distortions显示文摘Materials possessing antipolar cation motions are currently receiving a lot of attention because they are fundamentally intriguing while being technologically promising.Most studies devoted to these complex materials have focused on their static properties or on their zone-center phonons.As a result,some important dynamics of antipolar cation distortions,such as the temperature behavior of their phonon frequencies,have been much less investigated,despite the possibility to exhibit unusual features.Here,we report the results and analysis of atomistic simulations revealing and explaining such dynamics for BiFeO3 bulks being subject to hydrostatic pressure.It is first predicted that cooling such material yields the following phase transition sequence:the cubic paraelectric Pm3m state at high temperature,followed by an intermediate phase possessing long-range-ordered in-phase oxygen octahedral tiltings,and then the Pnma state that is known to possess antipolar cation motions in addition to in-phase and antiphase oxygen octahedral tiltings.Antipolar cation modes are found to all have high phonon frequencies that are independent of temperature in the paraelectric phase.On the other hand and in addition to antipolar cation modes increasing in number,some phonons possessing antipolar cation character are rather soft in the intermediate and Pnma states.Analysis of our data combined with the development of a simple model reveals that such features originate from a dynamical mixing between pure antipolar cation phonons and fluctuations of oxygen octahedral tiltings,as a result of a specific trilinear energetic coupling.The developed model can also be easily applied to predict dynamics of antipolar cation motions for other possible structural paths bringing Pm3m to Pnma states. | Kinnary Patel Sergey Prosandeev Laurent Bellaiche | 2017 | npj Computational Materials2017，，1： | 0 |
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