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Applied Physics Letters, ISSN 0003-6951, 2008, Volume 92, Issue 1
Journal Article
Journal of Materials Chemistry C, ISSN 2050-7534, 2018, Volume 6, Issue 28, pp. 7671 - 7676
Three- (3D) and two-dimensional (2D) organic–inorganic hybrid halides exhibit superior optoelectronic properties, which strongly depend on the [BX6] inorganic... 
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 06/2017, Volume 146, Issue 22, p. 224702
The effect of the SCN− ion on the structural, electronic, optical, and mechanical properties of the layered (MA)2Pb(SCN)2I2 (MA=CH3NH3 +) perovskite is... 
First principles | Carrier recombination | Hydrogen bonds | Carrier lifetime | Optical properties | Mechanical properties | Piezoelectricity | Thiocyanates | Modulus of elasticity | Perovskites
Journal Article
Physical Review B - Condensed Matter and Materials Physics, ISSN 1098-0121, 11/2013, Volume 88, Issue 17
We develop a general and unified first-principles theory of piezoelectric and flexoelectric tensor, formulated in such a way that the tensor elements can be... 
MAGNESIUM NIOBATE | PHYSICS, CONDENSED MATTER | SINGLE-CRYSTAL | TEMPERATURE-DEPENDENCE | BOUNDARY-CONDITIONS | FERROELECTRIC THIN-FILMS | ELECTRIC POLARIZATION | LEAD-ZIRCONATE-TITANATE | DIELECTRIC CONSTANTS | STRONTIUM-TITANATE | PIEZOELECTRICITY | Physics - Materials Science
Journal Article
Journal of Materials Chemistry. C, Materials for Optical and Electronic Devices, ISSN 2050-7526, 01/2018, Volume 6, Issue 28, pp. 7671 - 7676
Three- (3D) and two-dimensional (2D) organic–inorganic hybrid halides exhibit superior optoelectronic properties, which strongly depend on the [BX6] inorganic... 
Conduction bands | First principles | Optoelectronics | Vinylidene fluoride | Valence band | Molecular chains | Organic chemistry | Electron states | Energy gap | Halides | Piezoelectricity | Cations | Band gap | Flexible components | Photonic band gaps
Journal Article
Physical Review B (Condensed Matter and Materials Physics), ISSN 1098-0121, 11/2013, Volume 88, Issue 17
We develop a general and unified first-principles theory of piezoelectric and flexoelectric tensor, formulated in such a way that the tensor elements can be... 
Tensors | Condensed matter | Computation | Mathematical analysis | Magnesium oxide | Piezoelectricity | Barium titanates | Barium zirconates
Journal Article
Physical Review B (Condensed Matter and Materials Physics), ISSN 1098-0121, 02/2013, Volume 87, Issue 6
We investigate the oxygen octahedral rotations that occur in two perovskites, SrTiO sub(3) and PbTiO sub(3), as a function of applied three-dimensional... 
Phase diagrams | Condensed matter | Phase boundaries | Strontium titanates | Mathematical models | Rotational states | Displacement | Three dimensional
Journal Article
Physical Review B, ISSN 1098-0121, 02/2013, Volume 87, Issue 6
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 09/2019, Volume 151, Issue 12, p. 124704
Density functional theory calculations have been performed for the structural, electronic, magnetic, and ferroelectric properties of a mixed-valence... 
INTERPLAY | TEMPERATURE | PEROVSKITE-LIKE | BEHAVIOR | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | METAL | POLARIZATION | First principles | Ferroelectricity | Ferroelectric materials | Mathematical analysis | Electric polarization | Density functional theory | Iron | Perovskites | Magnetic properties | Physics - Materials Science
Journal Article
Journal of Applied Physics, ISSN 0021-8979, 2008, Volume 104, Issue 6, p. 64118
Journal Article
Physical Review B - Condensed Matter and Materials Physics, ISSN 1098-0121, 11/2011, Volume 84, Issue 18
We demonstrate that the frozen-ion contribution to the flexoelectric coefficient is given solely in terms of the sum of third moments of the charge-density... 
CRYSTALS | PHYSICS, CONDENSED MATTER | DIELECTRICS | DEFORMATION | POLARIZATION | PIEZOELECTRICITY | Physics - Materials Science
Journal Article
Nature, ISSN 0028-0836, 11/2014, Volume 515, Issue 7528, pp. 535 - 539
Phase competition underlies many remarkable and technologically important phenomena in transition metal oxides. Vanadium dioxide (VO2) exhibits a first-order... 
AUGMENTED-WAVE METHOD | LATTICE-DYNAMICS | METAL-INSULATOR-TRANSITION | RUTILE | MULTIDISCIPLINARY SCIENCES | VO2 | MOTT-HUBBARD | BAND THEORY | VIEW | SCATTERING | PEIERLS | Thermodynamics | Research | Metal oxides | Neutrons | Temperature | Phase transitions | MATERIALS SCIENCE
Journal Article
Chinese Physics Letters, ISSN 0256-307X, 05/2019, Volume 36, Issue 5, p. 56201
Journal Article
Physical Review B - Condensed Matter and Materials Physics, ISSN 1098-0121, 02/2012, Volume 85, Issue 5
Phys. Rev. B 85, 054417 (2012) Spin-phonon coupling effects, as reflected in phonon frequency shifts between ferromagnetic (FM) and G-type antiferromagnetic... 
Physics - Strongly Correlated Electrons
Journal Article
Nature Communications, ISSN 2041-1723, 12/2018, Volume 9, Issue 1, pp. 2793 - 11
Journal Article
Applied Physics Letters, ISSN 0003-6951, 08/2018, Volume 113, Issue 8
Recently, the observation of atomic thin film SnTe with a Curie temperature (Tc) higher than that of the bulk [Chang et al., Science 353, 274 (2016)] has... 
Temperature dependence | Temperature | Ferroelectricity | Compressive properties | Distortion | Density functional theory | Magnetism | Curie temperature
Journal Article
Physical Review B, ISSN 1098-0121, 09/2011, Volume 84, Issue 11
Journal Article
Journal of Physical Chemistry Letters, ISSN 1948-7185, 01/2018, Volume 9, Issue 1, pp. 43 - 48
Journal Article
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