相关论文: Development and Characterization of a Novel BaTiO3…

We introduce an open-source, fully atomistic second-principles interatomic potential for lead titanate (PbTiO3), a benchmark ferroelectric material known for its strong polarization and hightemperature phase transitions. While density…

Structural, vibrational and dielectric properties of (Pb1-xBix)(Ti1-xMnx)O3 (PBTM) (0 x 0.50) polycrystalline ceramics have been examined as a function of temperature. Synchrotron-based powder x-ray diffraction was employed to confirm phase…

A series of unprecedentedly wide Curie-temperature windows (CTWs) between 40 and 450 K are realized by employing the isostructural alloying principle for the strongly coupled magnetostructural phase transitions in a single host system. The…

Magneto-resistive and magneto-caloric properties of polycrystalline Pr2/3Sr1/3MnO3 have been studied as a function of sintering temperature (Ts) between 1260-1450{\deg}C. Reitveld refinement of their X-ray diffraction (XRD) patterns…

The aim of this article is to decrease the crystallization temperature of the tetragonal perovskite PbTiO3 nanopowders below the PbTiO3 Curie temperature. At the beginning of our study, the calcination temperature was selected based on the…

The lattice thermal conductivity ($\kappa$) of two ceramic materials, cerium dioxide (CeO$_2$) and magnesium oxide (MgO), is computed up to 1500 K using first principles and the phonon Boltzmann Transport Equation (PBTE) and compared to…

The low thermal conductivity of piezoelectric perovskites is a challenge for high power transducer applications. We report first principles calculations of the thermal conductivity of ferroelectric PbTiO$_3$ and the cubic nearly…

The lattice thermal conductivity ($\kappa_{\rm L}$) of PbTiO$_3$ (PTO) is estimated using a combination of {\em ab initio} calculations and semiclassical Boltzmann transport equation. The computed $\kappa_{\rm L}$ is remarkably low, nearly…

Ultra-high-temperature ceramics (UHTCs) are candidate structural materials for applications that require resiliency to extreme temperature (>2000{\deg}C), high mechanical loads, or aggressive oxidizing environments. Processing UHTC…

Ultrathin 3d-4f synthetic ferrimagnets with perpendicular magnetic anisotropy (PMA) exhibit a range of intriguing magnetic phenomena, including all-optical switching of magnetization (AOS), fast current-induced domain wall motion (CIDWM),…

In this paper, we compare the performance of 8 PZT ceramics and one PMN-PT material for typical bending actuator applications. This includes the measurement of non-linear transverse charge coefficient at high electric field strength and…

Barium titanate (BaTiO$_3$) is a prototypical ferroelectric perovskite that undergoes the rhombohedral-orthorhombic-tetragonal-cubic phase transitions as the temperature increases. In this work, we develop a classical interatomic potential…

We develop a technique for predicting the Curie temperature of magnetic materials using density functional theory calculations suitable to include in high-throughput frameworks. We apply four different models, including physically relevant…

A second-principles effective interatomic potential is introduced for the prototypical perovskite CaTiO$_3$ (CTO), relying on a Taylor polynomial expansion of the Born-Oppenheimer energy surface around the cubic reference structure, in…

The 5d-electron based BaIrO3 is a nonmetallic weak ferromagnet with a Curie temperature at Tc=175 K. Its largely extended orbitals generate strong electron-lattice coupling, and magnetism and electronic structure are thus critically linked…

Low-temperature specific-heat study has been performed on the insulating giant dielectric constant material CaCu3Ti4O12 and two related compounds, Bi2/3Cu3Ti4O12 and La0.5Na0.5Cu3Ti4O12, from 0.6 to 10 K. From analyzing the specific heat…

Because of its exceptionally large Pockels coefficient, barium titanate (BaTiO$_3$) is a promising material for various photonic applications at both room and cryogenic temperatures, including electro-optic modulation, frequency comb…

The local structure of high pressure BaTiO$_3$ has been interrogated by neutron total scattering methods, up to pressures of 4.18 GPa at ambient temperature. Competitive refinements of cubic, tetragonal and rhombohedral distortion modes…

Searching for natural materials exhibiting larger electron-electron interactions constitutes a traditional approach to high temperature superconductivity research. Very recently we pointed out that the newly developed field of…

Heterostructures of two-dimensional (2D) van der Waals (vdW) magnets and topological insulators (TI) are of substantial interest as candidate materials for efficient spin-torque switching, quantum anomalous Hall effect, and chiral spin…