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2007, Topics in applied physics, ISBN 3540345906, Volume 105., xii, 388
Revolutionary breakthroughs have occurred in the understanding of ferroelectric materials, both from the perspective of theory and experiment. This book offers... 
Ferroelectricity | Ferroelectric devices | Materials | Ferroelectric thin films | Electronics and Microelectronics, Instrumentation | Chemistry | Metallic Materials | Surfaces and Interfaces, Thin Films | Nanotechnology
Book
Physical Review Letters, ISSN 0031-9007, 05/2010, Volume 104, Issue 20, p. 207204
First-principles calculations reveal a large spin-phonon coupling in cubic SrMnO3, with ferromagnetic ordering producing a polar instability. Through... 
PHYSICS, MULTIDISCIPLINARY | FERROELECTRICITY
Journal Article
Physical Review Letters, ISSN 0031-9007, 2006, Volume 97, Issue 26
We propose a design strategy-based on the coupling of spins, optical phonons, and strain-for systems in which magnetic (electric) phase control can be achieved... 
THIN-FILMS | AUGMENTED-WAVE METHOD | PHYSICS, MULTIDISCIPLINARY | SUPERLATTICES | SRTIO3 | POLARIZATION | MULTIFERROICS
Journal Article
Proceedings of the National Academy of Sciences, ISSN 0027-8424, 11/2019, p. 201906513
Charge-order–driven ferroelectrics are an emerging class of functional materials, distinct from conventional ferroelectrics, where electron-dominated switching... 
Journal Article
Physical Review B - Condensed Matter and Materials Physics, ISSN 1098-0121, 09/2005, Volume 72, Issue 10
We have studied the structural phase transition of multiferroic YMnO3 from first principles. Using group-theoretical analysis and first-principles density... 
AUGMENTED-WAVE METHOD | PHYSICS, CONDENSED MATTER | SYMMETRY | PHASE-TRANSITIONS | MAGNETIC FERROELECTRICS
Journal Article
Physical Review B - Condensed Matter and Materials Physics, ISSN 1098-0121, 01/2011, Volume 83, Issue 2
Journal Article
Physical Review Letters, ISSN 0031-9007, 08/2011, Volume 107, Issue 6, p. 067601
First-principles calculations are presented for the epitaxial-strain dependence of the ground-state phase stability of perovskite SrCoO3. Through the... 
THIN-FILMS | MAGNETORESISTANCE | SRFE1-XCOXO3 | PRESSURE | OXIDE | LA1-XSRXCOO3 | PHYSICS, MULTIDISCIPLINARY | STABILITY | STATE
Journal Article
Physical Review Letters, ISSN 0031-9007, 02/2017, Volume 118, Issue 8
The structure and properties of the 1:1 superlattice of LaVO sub(3) and SrVO sub(3) are investigated with a first-principles... 
Polarization | Phases | Ferroelectricity | Superlattices | Switches | Ground state | Hysteresis loops | Order disorder
Journal Article
Physical Review B - Condensed Matter and Materials Physics, ISSN 1098-0121, 09/2011, Volume 84, Issue 10
First-principles calculations reveal large zone-center spin-phonon coupling and magnetically-driven phonon anisotropy in cubic perovskites SrMO3 (M =... 
AUGMENTED-WAVE METHOD | PHYSICS, CONDENSED MATTER | STATE | DOUBLE EXCHANGE
Journal Article
Physical Review B (Condensed Matter and Materials Physics), ISSN 1098-0121, 07/2015, Volume 92, Issue 4
The term "surface polarization" is introduced to describe the in-plane polarization existing at the surface of an insulating crystal when the in-plane surface... 
Polarization | Condensed matter | Lattices | Crystals | Representations | Corners | Two dimensional | Symmetry
Journal Article
Physical Review B (Condensed Matter and Materials Physics), ISSN 1098-0121, 06/2014, Volume 89, Issue 21
In the development of first-principles high-throughput searches for materials with desirable functional properties, there is a clear need for an efficient... 
Low energy | Strontium | Condensed matter | Stacking | Searching | Mathematical analysis | Superlattices | Titanium | Lead (metal)
Journal Article
Topics in Applied Physics, ISSN 0303-4216, 2007, Volume 105, pp. 117 - 174
Conference Proceeding
Physical Review Letters, ISSN 0031-9007, 2006, Volume 96, Issue 20, p. 205505
We have studied the influence of magnetic order on the optical phonons of the geometrically frustrated spinel ZnCr2O4 within density-functional theory. By... 
TRANSITION | AUGMENTED-WAVE METHOD | ORDER | PHYSICS, MULTIDISCIPLINARY | ELECTRONS
Journal Article
Physical Review Letters, ISSN 0031-9007, 08/2015, Volume 115, Issue 10
Using first-principles calculations, we determined the epitaxial-strain dependence of the ground state of the 1:1 SrCrO3/SrTiO3 superlattice. The superlattice... 
AUGMENTED-WAVE METHOD | OXIDE | PHYSICS, MULTIDISCIPLINARY | SRCRO3 | Orbitals | Fermi level | Fermi surfaces | Superlattices | Epitaxy | Strontium titanates | Chromium | Strain
Journal Article
Physical Review Letters, ISSN 0031-9007, 08/2015, Volume 115, Issue 10
Journal Article
Physical Review B (Condensed Matter and Materials Physics), ISSN 1098-0121, 11/2013, Volume 88, Issue 18
Density-functional calculations are performed to study the effect of epitaxial strain on PbZrO sub(3). We find a remarkably small energy difference between the... 
Antiferroelectricity | Compressive properties | Ferroelectricity | Condensed matter | Accessibility | Epitaxy | Ground state | Strain
Journal Article
Physical Review B (Condensed Matter and Materials Physics), ISSN 1098-0121, 09/2013, Volume 88, Issue 9
We have studied the influence of epitaxial strain on magnetic orderings and the couplings between the spin and polar phonons in the 1:1 SrMnO sub(3)/LaMnO... 
Exchange | Couplings | Superlattices | Epitaxy | Phonons | Joining | Order disorder | Strain
Journal Article
Computational Materials Science, ISSN 0927-0256, 01/2014, Volume 81, pp. 446 - 452
The increasing use of high-throughput density-functional theory (DFT) calculations in the computational design and optimization of materials requires the... 
High-throughput | Pseudopotentials | Density functional theory | AUGMENTED-WAVE METHOD | AB-INITIO METHODS | METALS | MATERIALS SCIENCE, MULTIDISCIPLINARY | CRYSTALS | Availability | Freeware | Accuracy | Computation | Mathematical analysis | Benchmarking | Optimization | Physics - Materials Science
Journal Article
Physical Review B - Condensed Matter and Materials Physics, ISSN 1098-0121, 09/2013, Volume 88, Issue 9
Phys. Rev. B 88, 094416 (2013) We have studied the influence of epitaxial strain on magnetic orderings and the couplings between the spin and polar phonons in... 
Journal Article
Dalton Transactions, ISSN 1477-9226, 06/2015, Volume 44, Issue 23, pp. 10763 - 10772
Journal Article
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