Related papers: Ab initio based study on atomic ordering in {(Ba, …

We use the self-consistent harmonic approximation (SSCHA) with machine learning interatomic potentials to calculate the effect of $^{18}$O substitution on the properties of quantum paraelectric SrTiO$_3$ (STO). We find that calculations…

We present a study of the thermal conductivity k and the thermopower S of single crystals of La_{1-x}Sr_xCoO_3 with 0<= x <= 0.3. For all Sr concentrations La_{1-x}Sr_xCoO_3 has rather low k values, whereas S strongly changes as a function…

Several families of layered perovskite oxide ferroelectrics exhibit a coupling between polarization and structural order parameters, such as octahedral rotation distortions. This coupling provides opportunities for novel electric…

We report a systematic first-principles study based on density functional theory (DFT) of the structural and ferroelectric properties of the $R_2$Ti$_2$O$_{7}$ perovskite-related oxides with $R=$ La, Ce, Pr, and Nd. We show that, in all…

We show with first-principles molecular dynamics the persistence of intrinsic $\langle111\rangle$ Ti off-centerings for BaTiO$_3$ in its cubic paraelectric phase. Intriguingly, these are inconsistent with the Pm$\bar 3$m space group often…

X-ray diffraction studies showed that the structure of (Sr$_{1-x}$Pr$_x$)TiO$_3$ solid solutions at 300 K changes from the cubic $Pm3m$ to the tetragonal $I4/mcm$ with increasing $x$. The analysis of XANES and EXAFS spectra of the solid…

While defects are unavoidable in crystals and often detrimental to material performance, they can be a key ingredient for inducing functionalities when tailored. Here, we demonstrate that an A-site-deficient perovskite Y$_{1/3}$TaO$_3$…

This study employed hybrid Monte Carlo Molecular Dynamics simulations to investigate the short-range ordering behavior of Ni-based superalloys doped with boron or carbon. The simulations revealed that both boron and carbon dissociated from…

We have studied the atomic and magnetic structure of the dilute ferromagnetic semiconductor system (Ba,K)(Zn,Mn)$_2$As$_2$ through atomic and magnetic pair distribution function analysis of temperature-dependent x-ray and neutron total…

Grain boundaries (GBs) in oxide perovskites significantly influence their functional properties. This study examines the atomic-scale structure and composition of a faceted asymmetric grain boundary in strontium titanate (SrTiO$_3$) using…

We investigate the impact of uniaxial strain on atomic shifts, dipolar interactions, polarization and electric permittivity in TiO$_2$ (rutile) by using two different implementations of density functional theory. It is shown that…

The influence of the B-site ion substitutions in (1-x)(Bi1/2Na1/2)TiO3-xBaTiO3 system of solid solutions on the relative stability of the ferroelectric and antiferroelectric phases has been studied. The ions of zirconium, tin, along with…

First-principles density-functional calculations reveal a large spin-phonon coupling in cubic SrMnO$_{3}$, with ferromagnetic ordering producing a polar instability. Through combination of this coupling with the strain-polarization coupling…

We report observation of 90-degree ferroelectric domain structures in transmission electron microscopy (TEM) of epitaxially-grown films of PbTiO3. Using molecular dynamics (MD) simulations based on first-principles effective Hamiltonian of…

The present work deals with the study of structural, ferroelectric, dielectric and electro-caloric effects in lead free ferroelectric polycrystalline Ba1-xCaxTi0.95Sn0.05O3 (x= 2, 5 and 10 %) i.e., Ca, Sn co-doped BaTiO3 (BTO). Phase purity…

We have performed a series of neutron diffuse scattering measurements on a single crystal of the solid solution Pb(Zn$_{1/3}$Nb$_{2/3}$)O$_3$ (PZN) doped with 8% PbTiO$_3$ (PT), a relaxor compound with a Curie temperature T$_C \sim 450$ K,…

Oxide heterostructures exhibit a rich variety of magnetic and transport properties which arise due to contact at an interface. This can lead to surprising effects that are very different from the bulk properties of the materials involved.…

Using a new form of density functional theory for the {\em ab initio} description of electronic systems in contact with a dielectric environment, we present the first detailed study of the impact of a solvent on the surface chemistry of…

The Co$_2$Ge$_2$Te$_6$ shows intrinsic ferromagnetic (FM) order, which origins from superexchange interaction between Co and Te atoms, with higher Curie temperature ($T_c$) of 161 K. Co$_2$Ge$_2$Te$_6$ monolayer (ML) is half-metal (HM), and…

We report a comprehensive neutron diffraction study of the crystal structure and magnetic order in a series of single-crystal and powder samples of SrFeO$_{3-\delta}$ in the vacancy range $0 \leq \delta \leq 0.23$. The data provide detailed…