Related papers: Efficient local atomic cluster expansion for BaTiO…
The role of defects in solids of mixed ionic-covalent bonds such as ferroelectric oxides is complex. Current understanding of defects on ferroelectric properties at the single-defect level remains mostly at the empirical level, and the…
The bulk photovoltaic effect exhibited by the non-centrosymmetric system gains research interest due to the observed large open-circuit voltage. The ferroelectric systems exhibiting anomalous photovoltaic effect are mostly crystallized with…
We report on linear and non-linear dielectric property measurements of BaTiO3 - CoFe2O4 (BTO-CFO) ferroelectro-magnetic nano-composites and pure BaTiO3 and CoFe2O4 samples with Scanning Near Field Microwave Microscopy. The permittivity…
We present the results of first-principles calculations on two possible terminations of the (001) surfaces of SrTiO3 (STO), BaTiO3 (BTO), and PbTiO3 (PTO) perovskite crystals. Atomic structure and the electronic configurations were…
From configuration interaction (CI) ab initio calculations, we derive an effective two-orbital extended Hubbard model based on the gerade (g) and ungerade (u) molecular orbitals (MOs) of the charge-transfer molecular conductor (TTM-TTP)I_3…
Refractory body-centered cubic (BCC) metals and alloys are of extraordinary importance in modern technological and structural applications. However, their wider adoption in science and technology is severely restricted by low-temperature…
The ferroelectric property of BaTiO$_3$ crystal arises from the strong Pseudo Jahn-Teller (PJT) interactions between the non-degenerate ground electronic state, $^1A_{1g}$ and the degenerate $^1T_{1u}$ symmetry states through the nuclear…
The ferroelectric trends of rutile (TiO$_2$) in bulk and at the (110) surface are investigated by means of ab initio density functional theory. We discuss the underlying mechanism of the incipient ferroelectric behavior of rutile in terms…
Strontium titanate is an incipient ferroelectric in which superconductivity emerges at exceptionally low doping levels. Remarkably, stabilizing the polar phase through strain or chemical substitution has been shown to significantly enhance…
The complexity and richness of phenomena governing alloy crystal growth can be unraveled by examining the three-dimensional atomic-level distribution of elements and impurities incorporated during growth. These species act as atomic…
Foundational machine learning interatomic potentials that can accurately and efficiently model a vast range of materials are critical for accelerating atomistic discovery. We introduce universal potentials based on the graph atomic cluster…
Transparent conducting oxides (TCOs) and transparent oxide semiconductors (TOSs) have become necessary materials for a variety of applications in the information and energy technologies, ranging from transparent electrodes to active…
A ubiquitous approach to obtain transferable machine learning-based models of potential energy surfaces for atomistic systems is to decompose the total energy into a sum of local atom-centred contributions. However, in many systems…
Extensive first-principle calculations on embedded clusters containing few O, Y, Ti, and Cr atoms as well as vacancies are performed to obtain interaction parameters to be applied in Metropolis Monte Carlo simulations, within the framework…
Lead iodide perovskites have attracted considerable interest in the upcoming photovoltaic technologies and optoelectronic devices. Therefore, an accurate theoretical description of the electronic and optical properties especially to…
We have been examining factors determining the accuracy of cluster expansion (CE), which is used in combination with many density functional theory (DFT) calculations. With the exception of multicomponent metallic or isovalent ionic…
Driven by novel approaches and computational techniques, second-principles atomic potentials are nowadays at the forefront of computational materials science, enabling large-scale simulations of material properties with…
We develop a tight-binding model based on linear combination of atomic orbitals (LCAO) methods to describe the electronic structure of arrays of acceptors, where the underlying basis states are derived from an effective-mass-theory solution…
We investigate bound states in the continuum (BICs) in a hybrid normal--superconducting triple quantum dot system, where the central dot is coupled to two normal leads and the lateral dots are proximity-coupled to superconducting…
Integrating epitaxial BaTiO$_3$ (BTO) with Si is essential for leveraging its ferroelectric, piezoelectric, and nonlinear optical properties in microelectronics. Recently, heterogeneous integration approaches that involve growth of BTO on…