Related papers: Structural Phase Transitions in SrTiO3 from Deep P…
Materials which can undergo extremely fast displacive transformations as well as very slow diffusive transformations are studied using a Ginzburg-Landau framework to understand the physics behind microstructure formation and…
We investigate phonon transport in perovskite strontium titanate (SrTiO3) which is stable above its phase transition temperature (~105 K) by using first-principles molecular dynamics and anharmonic lattice dynamics. Unlike conventional…
Nickel (Ni) is a magnetic transition metal with two allotropic phases, stable face-centered cubic (FCC) and metastable hexagonal close-packed (HCP), widely used in structural applications. Magnetism affects many mechanical and defect…
Two-dimensional (2D) transition-metal oxide perovskites greatly expand the field of available 2D multifunctional material systems. Here, based on density functional theory calculations, we predicted the presence of ferromagnetism orders…
Layers of perovskites, found in 3D materials, 2D heterostructures, and nanotubes, often distort from high symmetry to facilitate dipole polarisation that is exploitable in many applications. Using density-functional theory calculations,…
Lead zirconate titanate (PbZr1-xTixO3, PZT) exhibits excellent piezoelectric properties in the morphotropic phase boundary (MPB) region of its temperature-composition phase diagram. However, the microscopic origin of its high piezoelectric…
The lattice instabilities of perovskite structure oxides are responsible for many of their interesting properties, such as temperature-dependent ferroelectric phase transitions. First-principles calculations using linear response theory…
Atomistic simulations of properties of materials at finite temperatures are computationally demanding and require models that are more efficient than the ab initio approaches. Machine learning (ML) and artificial intelligence (AI) address…
In the present study, structural changes due to gradual doping of Sr in BaTiO3 were investigated by both x-ray and neutron powder diffraction techniques. Ba1-xSrxTiO3 (x=0.0, 0.5 and 1.0) samples were synthesized by PVA evaporation method…
Perovskite structured materials contain myriad tunable ordered phases of electronic and magnetic origin with proven technological importance and strong promise for a variety of energy solutions. An always-contributing influence beneath…
We have conducted a detailed high-pressure (HP) investigation on $Eu-$doped $BaTiO_3$ using angle-resolved x-ray diffraction, Raman spectroscopy, dielectric permittivity and dc resistance measurements. The x-ray diffraction data analysis…
Tin (Sn) plays a crucial role in studying the dynamic mechanical responses of ductile metals under shock loading. Atomistic simulations serves to unveil the nano-scale mechanisms for critical behaviors of dynamic responses. However,…
The ferromagnetic quantum phase transition in the perovskite ruthenate Sr$_{1-x}$Ca$_x$RuO$_3$ is studied by low-temperature magnetization and electrical resistivity measurements on thin films. The films were grown epitaxially on SrTiO$_3$…
Heteroepitaxy offers a new type of control mechanism for the crystal structure, the electronic correlations, and thus the functional properties of transition-metal oxides. Here, we combine electrical transport measurements, high-resolution…
This study addresses microstructure selection mechanisms in rapid solidification, specifically targeting the transition from cellular/dendritic to planar interface morphologies under conditions relevant to additive manufacturing. We use a…
Advances in complex oxide heteroepitaxy have highlighted the enormous potential of utilizing strain engineering via lattice mismatch to control ferroelectricity in thin-film heterostructures. This approach, however, lacks the ability to…
An effective Hamiltonian for the ferroelectric transition in PbTiO3 is constructed from first-principles density-functional-theory total-energy and linear-response calculations through the use of a localized, symmetrized basis set of…
The ductile-to-brittle transition (DBT) in body-centred cubic systems is a central design constraint for cryogenic structures. Performing parametric studies to enhance the understanding on DBT using fully coupled thermomechanical continuum…
Magnetotransport and superconducting properties are investigated for uniformly La-doped SrTiO3 films and GdTiO3/SrTiO3 heterostructures, respectively. GdTiO3/SrTiO3 interfaces exhibit a high-density two-dimensional electron gas on the…
The combination of density functional theory and single-site dynamical mean-field theory, using both Hartree and full continuous-time quantum Monte Carlo impurity solvers, is used to study the metal-insulator phase diagram of perovskite…