At the dated check, the references listed below either did not resolve in
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The 120 checked references that resolve
resolves10.1103/PhysRevB.77.165107Hybrid exchange-correlation functional for accurate prediction of the electronic and structural properties of ferroelectric oxides
resolves10.1103/PhysRevB.54.16533Generalized gradient approximation for the exchange-correlation hole of a many-electron system
resolves10.1063/1.472933Rationale for mixing exact exchange with density functional approximations
resolves10.1063/1.478401Assessment of the Perdew–Burke–Ernzerhof exchange-correlation functional
resolves10.1063/1.478522Toward reliable density functional methods without adjustable parameters: The PBE0 model
resolves10.1063/1.464913Density-functional thermochemistry. III. The role of exact exchange
resolves10.1021/j100096a001Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields
resolves10.1103/PhysRevB.37.785Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
resolves10.1038/nchem.2535Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional
resolves10.1103/PhysRevB.84.214301First-principles calculations of the structural and dynamical properties of ferroelectric YMnO<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mrow/><mml:mn>3</mml:mn></mml:msub></mml:math>
resolves10.1103/PhysRevB.95.054111Accuracy of first-principles interatomic interactions and predictions of ferroelectric phase transitions in perovskite oxides: Energy functional and effective Hamiltonian
resolves10.1103/PhysRevB.54.11169Efficient iterative schemes for<i>ab initio</i>total-energy calculations using a plane-wave basis set
resolves10.1103/PhysRevB.82.134448Magnetic structure of epitaxial multiferroic<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mtext>BiFeO</mml:mtext></mml:mrow><mml:mn>3</mml:mn></mml:msub></mml:mrow></mml:math>films with engineered ferroelectric domains
resolves10.1103/PhysRevB.42.6416Lattice dynamics and origin of ferroelectricity in<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">BaTiO</mml:mi></mml:mrow><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>: Linearized-augmented-plane-wave total-energy calculations
resolves10.1039/c1cs15098gStereochemistry of post-transition metal oxides: revision of the classical lone pair model
resolves10.1103/PhysRevB.53.1193Comparison of the electronic structures and energetics of ferroelectric<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">LiNbO</mml:mi></mml:mrow><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>and<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">LiTaO</mml:mi></mml:mrow><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>
resolves10.1063/1.1669063Coupled displacive and order–disorder dynamics in LiNbO3 by molecular-dynamics simulation
resolves10.1103/PhysRevB.72.100103Ferroelectric transition in<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi mathvariant="normal">Y</mml:mi><mml:mi mathvariant="normal">Mn</mml:mi><mml:msub><mml:mi mathvariant="normal">O</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:mrow></mml:math>from first principles
resolves10.1103/PhysRevLett.98.217601Ferroelectricity Driven by Y<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msup><mml:mi>d</mml:mi><mml:mn>0</mml:mn></mml:msup></mml:math>-ness with Rehybridization in<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mi>YMnO</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:math>
resolves10.1039/P29740000884Synthesis and reactivity of compounds with cyclobutane rings. Part III. Cyclobut-1-ene-1,2-dicarboxylic acid. X-Ray crystal structure and exceptional stereoselectivity in its Diels–Alder reaction with cyclopentadiene
resolves10.1103/PhysRevB.71.184102First-principles study of ferroelectricity and isotope effects in H-bonded<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi mathvariant="normal">K</mml:mi><mml:msub><mml:mi mathvariant="normal">H</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:mi mathvariant="normal">P</mml:mi><mml:msub><mml:mi mathvariant="normal">O</mml:mi><mml:mn>4</mml:mn></mml:msub></mml:mrow></mml:math>crystals
resolves10.1103/PhysRev.105.856Neutron Diffraction Study of Orthorhombic BaTi<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">O</mml:mi></mml:mrow><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>
resolves10.1103/PhysRevB.2.2679Polarization Fluctuations and the Optical-Absorption Edge in BaTi<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">O</mml:mi></mml:mrow><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>
resolves10.1002/pssb.2221240222Absorption Edge Anomalies in Polar Semiconductors and Dielectrics at Phase Transitions
resolves10.1063/1.1651955RELATIONSHIP BETWEEN LINEAR AND QUADRATIC ELECTRO-OPTIC COEFFICIENTS IN LiNbO3, LiTaO3, AND OTHER OXYGEN-OCTAHEDRA FERROELECTRICS BASED ON DIRECT MEASUREMENT OF SPONTANEOUS POLARIZATION
resolves10.1103/PhysRevB.13.180Low-temperature behavior of spontaneous polarization in LiNb<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">O</mml:mi></mml:mrow><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>and LiTa<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">O</mml:mi></mml:mrow><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>
resolves10.1063/1.346951Optical properties of reduced lithium niobate single crystals
resolves10.1103/PhysRev.157.429Apparent Ionic Charges and Vibrational Eigenmodes of BaTi<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">O</mml:mi></mml:mrow><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>and Other Perovskites
resolves10.1021/cm052145gAtomic-Scale Structure of Nanocrystalline Ba<i><sub>x</sub></i>Sr<sub>1-</sub><i><sub>x</sub></i>TiO<sub>3</sub> (<i>x</i> = 1, 0.5, 0) by X-ray Diffraction and the Atomic Pair Distribution Function Technique
resolves10.1103/PhysRevB.58.6224Dynamical atomic charges: The case of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>AB</mml:mi><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">O</mml:mi></mml:mrow><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>compounds
resolves10.1103/PhysRevLett.109.167602Hexagonal<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>A</mml:mi><mml:mi>B</mml:mi><mml:mi>C</mml:mi></mml:math>Semiconductors as Ferroelectrics
resolves10.1103/PhysRevB.60.836Lattice dynamics of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">BaTiO</mml:mi></mml:mrow><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub></mml:mrow><mml:mo>,</mml:mo></mml:math><mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">PbTiO</mml:mi></mml:mrow><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>, and<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">PbZrO</mml:mi></mml:mrow><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>: A comparative first-principles study
resolves10.1103/PhysRevB.78.104116<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mtext>SrTiO</mml:mtext></mml:mrow><mml:mn>3</mml:mn></mml:msub></mml:mrow></mml:math>and<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mtext>BaTiO</mml:mtext></mml:mrow><mml:mn>3</mml:mn></mml:msub></mml:mrow></mml:math>revisited using the projector augmented wave method: Performance of hybrid and semilocal functionals
resolves10.1107/S0909049500020689Anharmonic effective pair potentials in CaTiO<sub>3</sub>, SrTiO<sub>3</sub> and CaGeO<sub>3</sub> perovskite
resolves10.1143/JPSJ.8.615Ferroelectricity versus Antiferroelectricity in the Solid Solutions of PbZrO<sub>3</sub>and PbTiO<sub>3</sub>
resolves10.1088/0022-3719/5/19/005Neutron inelastic scattering study of the lattice dynamics of strontium titanate: harmonic models
resolves10.1002/pssb.2220920107Observation of infrared active and silent modes in cubic crystals by hyper‐Raman scattering
resolves10.1103/PhysRevB.63.092101Possible coexistence of rotational and ferroelectric lattice distortions in rhombohedral<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">PbZr</mml:mi></mml:mrow><mml:mrow><mml:mi>x</mml:mi></mml:mrow></mml:msub></mml:mrow><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">Ti</mml:mi></mml:mrow><mml:mrow><mml:mn>1</mml:mn><mml:mi>−</mml:mi><mml:mi>x</mml:mi></mml:mrow></mml:msub></mml:mrow><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">O</mml:mi></mml:mrow><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>
resolves10.1103/PhysRevX.6.011027Stabilization of Highly Polar<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi>BiFeO</mml:mi></mml:mrow><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>-like Structure: A New Interface Design Route for Enhanced Ferroelectricity in Artificial Perovskite Superlattices
resolves10.1063/1.1324445First-principles study of lattice instabilities in Ba[sub x]Sr[sub 1−x]TiO[sub 3]
resolves10.1063/1.3505338A first-principles scheme to phonons of high temperature phase: No imaginary modes for cubic SrTiO3
resolves10.1103/PhysRevB.19.3593SrTi<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">O</mml:mi></mml:mrow><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>: An intrinsic quantum paraelectric below 4 K
resolves10.1021/ja075406rStructural Assignment of Polarization in Hydrogen-Bonded Supramolecular Ferroelectrics
resolves10.1038/32609Tunnelling and zero-point motion in high-pressure ice
resolves10.1016/j.cplett.2003.09.055A symmetric hydrogen bond revisited: potassium hydrogen maleate by variable temperature, variable pressure neutron diffraction and plane-wave DFT methods
resolves10.1016/j.cplett.2004.09.079Comment on: ‘A symmetric hydrogen bond revisited: potassium hydrogen maleate by variable temperature, variable pressure neutron diffraction and plane-wave DFT methods’ [Chem. Phys. Lett. 381 (2003) 102]
resolves10.1016/j.cplett.2004.09.136Reply to comment on: ‘A symmetric hydrogen bond revisited: potassium hydrogen maleate by variable temperature, variable pressure neutron diffraction and plane-wave DFT methods’ [Chem. Phys. Lett. 381 (2003) 102]
resolves10.1107/S0567740873007454Reconstruction of local atomic environments in the disordered hydrogen-bonded crystal structures of paraelectric ammonium dihydrogen phosphate and potassium dihydrogen phosphate
resolves10.1063/1.4893377The individual and collective effects of exact exchange and dispersion interactions on the <i>ab initio</i> structure of liquid water
resolves10.1103/PhysRevB.62.3735Phonons and static dielectric constant in<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">CaTiO</mml:mi></mml:mrow><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>from first principles
resolves10.1088/0953-8984/9/4/002First-principles calculations of the electronic structure and spectra of strongly correlated systems: the<b>LDA</b>+<i>U</i>method
resolves10.1039/b927508hHybrid functional study of proper and improper multiferroics
resolves10.1107/S0108768190006887Structure of a ferroelectric and ferroelastic monodomain crystal of the perovskite BiFeO<sub>3</sub>
resolves10.1063/1.2753390Very large spontaneous electric polarization in BiFeO3 single crystals at room temperature and its evolution under cycling fields
resolves10.1063/1.117969Epitaxially grown YMnO3 film: New candidate for nonvolatile memory devices
resolves10.1103/PhysRevB.83.094111High-temperature phase transitions of hexagonal YMnO<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow/><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>
resolves10.1103/PhysRevB.71.014113First-principles study of spontaneous polarization in multiferroic<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi mathvariant="normal">Bi</mml:mi><mml:mi mathvariant="normal">Fe</mml:mi><mml:msub><mml:mi mathvariant="normal">O</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:mrow></mml:math>
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