20 results found
Ablitt C, Craddock S, Senn MS, et al., The origin of uniaxial negative thermal expansion in layered perovskites, npj Computational Materials, ISSN: 2057-3960
Lee J-H, Bristowe NC, Lee JH, et al., 2016, Resolving the Physical Origin of Octahedral Tilting in Halide Perovskites, CHEMISTRY OF MATERIALS, Vol: 28, Pages: 4259-4266, ISSN: 0897-4756
Miao N, Xu B, Bristowe NC, et al., 2016, First-Principles Study of the Thermoelectric Properties of SrRuO3, JOURNAL OF PHYSICAL CHEMISTRY C, Vol: 120, Pages: 9112-9121, ISSN: 1932-7447
Senn MS, Murray CA, Luo X, et al., 2016, Symmetry Switching of Negative Thermal Expansion by Chemical Control, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, Vol: 138, Pages: 5479-5482, ISSN: 0002-7863
Varignon J, Bristowe NC, Ghosez P, 2016, Electric Field Control of Jahn-Teller Distortions in Bulk Perovskites, PHYSICAL REVIEW LETTERS, Vol: 116, ISSN: 0031-9007
Aguado-Puente P, Bristowe NC, Yin B, et al., 2015, Model of two-dimensional electron gas formation at ferroelectric interfaces, PHYSICAL REVIEW B, Vol: 92, ISSN: 1098-0121
Bristowe N, Varignon J, Bousquet E, et al., 2015, Coupling and electrical control of structural, orbital and magnetic orders in perovskites, Scientific Reports, Vol: 5, ISSN: 2045-2322
Perovskite oxides are already widely used in industry and have huge potential for novel device applications thanks to the rich physical behaviour displayed in these materials. The key to the functional electronic properties exhibited by perovskites is often the so-called Jahn-Teller distortion. For applications, an electrical control of the Jahn-Teller distortions, which is so far out of reach, would therefore be highly desirable. Based on universal symmetry arguments, we determine new lattice mode couplings that can provide exactly this paradigm, and exemplify the effect from first-principles calculations. The proposed mechanism is completely general, however for illustrative purposes, we demonstrate the concept on vanadium based perovskites where we reveal an unprecedented orbital ordering and Jahn-Teller induced ferroelectricity. Thanks to the intimate coupling between Jahn-Teller distortions and electronic degrees of freedom, the electric field control of Jahn-Teller distortions is of general relevance and may find broad interest in various functional devices.
Bristowe NC, Varignon J, Fontaine D, et al., 2015, Ferromagnetism induced by entangled charge and orbital orderings in ferroelectric titanate perovskites, NATURE COMMUNICATIONS, Vol: 6, ISSN: 2041-1723
Lee J-H, Bristowe NC, Bristowe PD, et al., 2015, Role of hydrogen-bonding and its interplay with octahedral tilting in CH3NH3PbI3, CHEMICAL COMMUNICATIONS, Vol: 51, Pages: 6434-6437, ISSN: 1359-7345
Varignon J, Bristowe NC, Bousquet É, et al., 2015, Novel magneto-electric multiferroics from first-principles calculations, Comptes Rendus Physique, Vol: 16, Pages: 153-167, ISSN: 1631-0705
© 2015 Académie des sciences. Interest in first-principles calculations within the multiferroic community has been rapidly on the rise over the last decade. Initially considered as a powerful support to explain experimentally observed behaviours, the trend has evolved and, nowadays, density functional theory calculations have become also an essential predicting tool for identifying original rules to achieve multiferroism and design new magneto-electric compounds. This chapter aims at highlighting the key advances in the field of multiferroics, to which first-principles methods have contributed significantly. The essential theoretical developments that made this research possible are also briefly presented.
Bristowe NC, Ghosez P, Littlewood PB, et al., 2014, The origin of two-dimensional electron gases at oxide interfaces: insights from theory, JOURNAL OF PHYSICS-CONDENSED MATTER, Vol: 26, ISSN: 0953-8984
Miao N, Bristowe NC, Xu B, et al., 2014, First-principles study of the lattice dynamical properties of strontium ruthenate, JOURNAL OF PHYSICS-CONDENSED MATTER, Vol: 26, ISSN: 0953-8984
Bristowe NC, Stengel M, Littlewood PB, et al., 2013, One-dimensional half-metallic interfaces of two-dimensional honeycomb insulators, PHYSICAL REVIEW B, Vol: 88, ISSN: 1098-0121
Bristowe NC, Fix T, Blamire MG, et al., 2012, Proposal of a One-Dimensional Electron Gas in the Steps at the LaAlO3-SrTiO3 Interface, PHYSICAL REVIEW LETTERS, Vol: 108, ISSN: 0031-9007
Bristowe NC, Stengel M, Littlewood PB, et al., 2012, Electrochemical ferroelectric switching: Origin of polarization reversal in ultrathin films, PHYSICAL REVIEW B, Vol: 85, ISSN: 1098-0121
Chang BK, Bristowe NC, Bristowe PD, et al., 2012, Van der Waals forces in the perfluorinated metal-organic framework zinc 1,2-bis(4-pyridyl)ethane tetrafluoroterephthalate, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol: 14, Pages: 7059-7064, ISSN: 1463-9076
Kumar A, Arruda TM, Kim Y, et al., 2012, Probing Surface and Bulk Electrochemical Processes on the LaAlO3-SrTiO3 Interface, ACS NANO, Vol: 6, Pages: 3841-3852, ISSN: 1936-0851
Bristowe NC, Littlewood PB, Artacho E, 2011, Surface defects and conduction in polar oxide heterostructures, PHYSICAL REVIEW B, Vol: 83, ISSN: 1098-0121
Bristowe NC, Littlewood PB, Artacho E, 2011, The net charge at interfaces between insulators, JOURNAL OF PHYSICS-CONDENSED MATTER, Vol: 23, ISSN: 0953-8984
Bristowe NC, Artacho E, Littlewood PB, 2009, Oxide superlattices with alternating p and n interfaces, PHYSICAL REVIEW B, Vol: 80, ISSN: 1098-0121
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