Program
2016 Fundamental Physics of Ferroelectrics and Related Materials Program Carnegie Institution of Washington 1530 P St. NW, Washington DC (please use the entrance located on P Street).
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PROGRAM
Carnegie Institution of Washington
1530 P Street NW, Washington, DC
(Please use the entrance on P Street)
Registration:Ballroom
Reception, Banquet, Buffet Dinner: Ballroom
Lectures: Auditorium
Poster Session: Rotunda
WiFi Access: Network = Carnegie_Public
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SUNDAY – 31 JANUARY, 2016
REGISTRATION AND RECEPTION – 17:00 to 19:00
(BALLROOM)
MONDAY – 1 FEBRUARY, 2016
OPENING REMARKS – 07:50 to 08:00
(AUDITORIUM)
MONDAY MORNING – 1 FEBRUARY, 2016
(AUDITORIUM)
Relaxors: 08:00 to 10:00 (Chair – A Bussmann-Holder)
08:00 S Vakhrushev – Dielectric freezing in the lead-free relaxor Na1/2Bi1/2TiO3
08:20 S Kojima – Relaxor-like behavior of ferroelectric phase transitions in K(Ta1-xNb¬)O3 crystals
08:40 M Manley – Complex dynamical patterns emerging from 3-phonon coupling in a relaxor ferroelectric
09:00 P Gehring – On phonon localization in relaxors
09:20 A Bosak – Diffuse scattering in Sr0.6Ba0.4Nb2 O6: three faces of disorder
09:40 I Grinberg – Similarities between the structure, dynamics, and dielectric properties of perovskite oxide relaxor ferroelectrics and water
MORNING COFFEE BREAK – 10:00 to 10:30
Improper Ferroelectrics: 10:30 to 12:00 (Chair – J Rondinelli)
10:30 M Senn (INVITED) – From improper ferroelectrics to negative thermal expansion – what symmetry analysis of competing crystallographic phases can tell us about dynamics
11:00 S Kamba – High-temperature electromagnons in Z-type hexaferrite (BaxSr1-x)3Co2Fe24O41 and ferroelectric soft mode in improper ferroelectric 2H-BaMnO3
11:20 F-T Huang – Domain topology and conducting ferroelectric walls in a hybrid improper ferroelectric
11:40 X-Z Lu – First-principles study of the layered oxides with hybrid improper ferroelectricity
LUNCH (on your own) – 12:00 to 13:30
Magnetoelectrics: 13:30 to 14:50 (Chair – P Maksymovych)
13:30 N Bristowe (INVITED) – Coupling and electrical control of structural, orbital, and magnetic orders in perovskites
14:00 A Grutter (INVITED) – Probing magnetoelectric heterostructures with polarized neutron reflectometry
14:30 A Morelli – Deterministic polarization switching in multiferroic bismuth ferrite nanoislands for magnetoelectric memories
AFTERNOON COFFEE BREAK – 14:50 to 15:20
MONDAY AFTERNOON – 1 FEBRUARY, 2016
(AUDITORIUM)
Lead-Free Oxide Perovskites: 15:20 to 17:00 (Chair – Z Ye)
15:20 V Cooper (INVITED) – Designing high response lead-free piezoelectrics: From first principles
15:50 O Diéguez (INVITED) – First-principles prediction of supertetragonal phases in perovskite oxide films: the case of BiMnO3
16:20 H Moriwake – First-principles calculations of electric-field induced ferroelectric phase transition in AgNbO3
16:40 JH Lee – Record-high ferroelectric polarization by spins and non-reciprocal directional dichroism in BiFeO3
SHORT BREAK – 17:00 to 17:20
High-Throughput/Efficient First Principles Calculations: 17:20 to 18:20 (Chair – D Vanderbilt)
17:20 K Garrity – High-throughput first-principles search for new ferroelectrics
17:40 J Bonini – Efficient computation of spontaneous polarization using Wannier center displacements
18:00 J Sun – Accurate geometric and energetic properties of ferroelectric and related materials from an efficient density functional
BANQUET (BALL ROOM) – 19:30 to 21:30
TUESDAY MORNING – 2 FEBRUARY, 2016
(AUDITORIUM)
Domains and Domain Walls: 08:00 to 10:10 (Chair – N Barrett)
08:00 S Liu (INVITED) – Understanding the dynamics of ferroelectric domain walls with MD simulations
08:30 J Chapman – Novel ferroelectric nanobubble domains in strained prototypical thin films
08:50 G Nataf – Experimental evidence of defects stabilized by neutral domain walls
09:10 V Garcia – Learning through ferroelectric domain dynamics in solid-state synapses
09:30 A Bokov – Observation of domain wall dynamics in ferroelectrics by means of x-ray photon correlation spectroscopy
09:50 B Wang – Complex nano/micro domain structure in tetragonal PbZr1-xTixO3 single crystals
MORNING COFFEE BREAK – 10:10 to 10:40
Energy Materials and Applications: 10:40 to 12:00 (Chair – E Bousquet)
10:40 B Dkhil – Towards improved caloric responses using ferroelectrics
11:00 J Cuozzo –Piezocaloric effect in antiferroelectric PbZrO3 from atomistic simulations
11:20 B Xu – Antiferroelectric RE-substituted BiFeO3: A lead-free system for large energy storage density
11:40 M Kuklja – Structural (in)stability of complex perovskites for solid oxide fuel cells: First-principles calculations
LUNCH (on your own) – 12:00 to 13:30
Photovoltaics and Novel Perovskites: 13:30 to 15:10 (Chair – B Dkhil)
13:30 J Spanier (INVITED) – Semiconducting ferroelectric photovoltaics
14:00 C Stock (INVITED) – From soft harmonic phonons to fast relaxational dynamics in CH3NH3PbBr3
14:30 L Tan – Ferroelectric domains in the presence of molecular orientational disorder in hybrid perovskites
14:50 R Cohen – Synthesis and characterization of predicted oxynitride perovskite YSiO2N
AFTERNOON COFFEE BREAK – 15:10 to 15:40
TUESDAY AFTERNOON – 2 FEBRUARY, 2016
(AUDITORIUM)
Advances in Theory/Expt: 15:40 to 17:10 (Chair – H Krakauer)
15:40 L Bellaiche (INVITED) – Atomistic simulations of complex problems in ferroelectrics
16:10 P Maksymovych (INVITED) – To switch or not to switch: Another probe microscopy perspective
16:40 M Stengel (INVITED) – First-principles theory of flexoelectricity
SHORT BREAK - 17:10 to 17:30
BaTiO3-Based: 17:30 to 18:20 (Chair – S Kamba)
17:30 E Cockayne – Structure of ultrathin film Ba-Ti-O
17:50 N Barrett – Evolution of surface charge and domain structure through the ferroelectric paraelectric phase transition in BaTiO3 (001) using MEM-LEEM
18:10 A Everhardt – Ferroelectric domain structures in low-strain BaTiO3
18:30 S Tsukada – Disorder in BaTiO3 probed by angle-resolved polarized Raman scattering
18:50 A Grünebohm – Ab initio phase diagram of BaTiO3 under epitaxial strain revisited
POSTER SESSION/BUFFET DINNER – 19:30 to 21:30
POSTER SESSION
(ROTUNDA)
Posters should not exceed 3 feet wide by 4 feet high (91 cm by 121 cm). Pins will be provided.
** ALL posters should remain up from Monday morning through Tuesday evening. **
1. C Ablitt – Understanding negative thermal expansion in improper ferroelectric Ruddlesen-Popper oxides from first principles
2. A Albarakati – Finite-temperature properties of PMN-25PT nanodots from first principles
3. N Barrett – Charged domain walls and polar boundaries in LiNbO3 and CaTiO3 studied by mirror electron microscopy
4. S Bin-Omran – Application of the Wang-Landau Monte-Carlo formalism applied to ferroelectric materials
5. E Bousquet – Proper and improper ferroelectricity in the n=3 Dion-Jacobson material AA2’Ti2NbO10
6. JH Chang – Study of mixed crystals [N(CH3)4]2Zn1-xCoxCl4 (x=0, 0.5, 0.7, 0.9, and 1) by NMR
7. C Dreyer – Correct implementation of polarization constants in wurtzite materials and impact on III- nitrides
8. A Dziaugys – Two types of domains in CuInP2Se6 layered crystals
9. A Everhardt – Transitions between BaTiO3 ca1/ca2 and a/c phases
10. H Fu – Mode sequence, frequency change of non-soft phonons, and LO-TO splitting in strained tetragonal BaTiO3
11. O Gindele – Evolution of the local structure of PbZr0.5Ti0.5O3 under applied electric fields
12. E Glazkova – Electrocaloric properties of ferroelectric ultrathin films in the presence of a residual depolarizing field
13. H Hamdi – First-principles re-investigation of bulk WO3
14. C Hendriks – Mott-Hubbard gap in insulating phases of VO2: ab initio calculations of the infrared and optical spectra
15. R Herchig – Electrocaloric effect in ferroelectric nanowires from atomistic simulations
16. A Honda – Theoretical study for fundamental physics of low dielectric loss perovskite Ba(Zn1/3Ta2/3)O3
17. E Iolin – Resonance damping of the THz-frequency transverse acoustic phonon in the relaxor ferroelectric K(Ta1-xNbx)O3
18. Z Jiang – Special quasirandom structures for complex perovskite alloys
19. R Kalfarisi – Investigation of local structure and cation ordering in dielectric oxide microwave ceramics using 7Li and 93Nb solid-state NMR spectroscopy
20. K Kalke – Ultra-large-scale hybrid Monte Carlo simulations of ferroelectric and relaxor materials
21. Karandeep – Exploring the properties of [100], [110], and [111]-oriented vanadate superlattices from first principles
22. E Kotomin – First-principles calculations of oxygen vacancies in the bulk and on the surface of complex perovskites for solid oxide fuel cell cathodes
POSTER SESSION
(ROTUNDA)
Posters should not exceed 3 feet wide by 4 feet high (91 cm by 121 cm). Pins will be provided.
** ALL posters should remain up from Monday morning through Tuesday evening. **
23. M Krogstad – Single crystal diffuse scattering study of relaxor (1-x)PbMg1/3Nb2/3O3-xPbTiO3
24. A Lim – NMR study of Ti- or Fe-doped LiNbO3:Mg single crystals
25. P Maksymovych – Chemical phase-separation in ferroelectric layered transition metal thiophosphates
26. R Nakamoto – First-principles calculations of rare-earth iron garnets
27. J Ouyang – Heterophase polydomain nanostructure in epitaxial ferroelectric films
28. C Paillard – Photostriction in BiFeO3 from first principles
29. S Park – Charge-order-induced ferroelectricity in LaVO3/SrVO3 superlattices
30. K Patel – Universal energetic coupling in complex antiferroelectric and incommensurate perovskites
31. S Prokhorenko – Symmetry vs topology and dipolar fluctuations in proper ferroelectrics
32. Y Qi – Temperature-driven phase transitions in BaTiO3: An atomistic scale description
33. R Qui – Ferroelectric instability in nanotubes and spherical nanoshells
34. S Reyes-Lillo – Effect of hydrostatic strain in the photocatalytic properties of BiVO4 from first principles
35. H Robinson – ONR’s research program on acoustic transduction materials and devices
36. D Saldana-Greco – Improper magnetic ferroelectricity of nearly pure electronic nature in cycloidal spiral CaMn7O12
37. S KC – Spin-driven polarization in BiMO3 (M=3d transition metals) multiferroics: From first principles
38. O Sayedaghaee – Controlling phase coexistence in mixed phase BiFeO3
39. M Senn – Emergence of long-range order in BaTiO3 from local symmetry-breaking distortions
40. S Skiadopoulou – Ferroelectric-like poling in paraelectric system
41. I Sluchinskaya – Structure of color centers in BaTiO3 and SrTiO3 doped with cobalt
42. S Svirskas – Dielectric, IR, and Raman spectroscopic studies of NBT-based solid solutions
43. H Takenaka – First-principles studies of effects of defects on reversible electro-strain coupling in BaTiO3
44. N Tillack – Ab initio modelling of the magnetoelectric response in Cr2O3
45. R Vadapoo – Effect of manganese substitution in barium titanate and PIN-PMN-PT
46. R Walter – Electrical control of chiral phases in electrotoroidic nanocomposites
47. C Wang – Polarization in ferroelectrics
48. F Wang – Effects of oxide on the detonation initiation of energetic materials from first principles
49. Y Yang – Large elasto-optic effect in epitaxial PbTiO3 films
50. H You – Partial glass isosymmetry transition in multiferroic hexagonal ErMnO3
51. S Yuk – A first-principles study of ferroelectric PbTiO3, BaTiO3, and KNbO3: Exchange and correlation effects
52. F Zheng – Rashba spin-orbit coupling enhanced carrier lifetime in CH3NH3PbI3
WEDNESDAY MORNING – 3 FEBRUARY, 2016
(AUDITORIUM)
Multiferroics: 08:00 to 10:10 (Chair – L Bellaiche)
08:00 X Wu (INVITED) – Stabilization of a highly polar BiFeO3-like structure: A new interface design route for enhanced ferroelectricity in artificial perovskite superlattices
08:30 A Bussmann-Holder – Transition metal oxides: Promising candidates for multifunctional applications
08:50 J Banys – Broadband dielectric studies of cobalt-ferrite-doped lead zirconium titanate multiferroic composites
09:10 F Ricci – Unveiling the room temperature magnetoelectricity of troilite FeS
09:30 F Thöle – The macroscopic magnetoelectric monopolization in diagonal magnetoelectrics
09:50 Z-G Ye – Ferroelectric and magnetic double morphotropic phase boundaries in Dy-modified BiFeO3-PbTiO3 multiferroics
MORNING COFFEE BREAK – 10:10 to 10:40
Advances in Ferroelectrics: 10:40 to 12:50 (Chair – R Cohen)
10:40 C Eom (INVITED) – Emergence of room-temperature ferroelectricity at reduced dimensions
11:10 D Amoroso – Ab-initio approach to structural, electronic, and ferroelectric properties of antimony sulpho- iodide
11:30 E Nowadnick – Ferroelectric switching pathways in Ca3Ti2O7 from first principles
11:50 M Itoh – Shearing-mediated ferroelectricity: Polarization switching caused by the bond recombination of cations
12:10 M Ye – Ferroelectricity in corundum derivatives
12:30 Y Nahas – Underlying topological features in ferroelectrics
END OF WORKSHOP