Related papers: Effect of strain and doping on the polar metal pha…
Uniaxial strain experiments have become a powerful tool to unveil the character of unconventional phases of electronic matter. Here we propose a combination of the superconducting fitness analysis and density functional theory (DFT)…
The structural and polar properties of BiFeO3 at finite temperature are investigated using an atomistic shell model fitted to first-principles calculations. Molecular Dynamics simulations show a direct transition from the low-temperature…
The temperature dependence of the low-temperature dielectric response is studied in o-TaS$_3$ samples doped by Nb, Se, and Ni and for nominally pure ones. It is found, that the low-temperature dielectric constant depends anomalously on…
We report the thermoelectric properties (Seebeck coefficient, thermal conductivity, and electrical resistivity) of lightly doped single crystals of (001)-oriented SrTiO3 (STO). Hall effect measurements show that electron doping around 10^-5…
A fundamental understanding of the interplay between lattice structure, polarization and electrons is pivotal to the optical control of ferroelectrics. The interaction between light and matter enables the remote and wireless control of the…
The stability of charge ordered phases is doping dependent, with different materials having particularly stable ordered phases. In the half filled charge ordered phases of the cuprates this occurs at one eighth doping, whereas in…
Fast oxygen transport materials are necessary for a range of technologies, including efficient and cost-effective solid oxide fuel cells, gas separation membranes, oxygen sensors, chemical looping devices, and memristors. Strain is often…
Hydrostatic pressure and oxygen vacancies usually have deleterious effects on ferroelectric materials because both tend to reduce their polarization. In this work we use first-principles calculations to study an important class of…
Strain is known to greatly influence low temperature oxygen electrocatalysis on noble metal films, leading to significant enhancements in bifunctional activity essential for fuel cells and metal-air batteries. However, its catalytic impact…
Interaction between dipoles often emerges intriguing physical phenomena, such as exchange bias in the magnetic heterostructures and magnetoelectric effect in multiferroics, which lead to advances in multifunctional heterostructures.…
Present study reveals that the free energy landscape of the La5/8-yPryCa3/8MnO3 (LPCMO) system could be modified by elastic strain interaction in the epitaxial thin films. Epitaxial LPCMO thin films of various thicknesses are grown on…
The emergence of ferromagnetism in two-dimensional van der Waals materials has aroused broad interest. However, the ferromagnetic instability has been a problem remained. In this work, by using the first-principles calculations, we…
We use density-functional theory with the local-density approximation to study the structural and ferroelectric properties of SrTiO$_3$ under misfit strains. Both the antiferrodistortive (AFD) and ferroelectric (FE) instabilities are…
We explore the interplay between ferroelectricity and metallicity, which are generally considered to be contra-indicated properties, in the prototypical ferroelectric barium titanate, BaTiO$_3$. Using first-principles density functional…
The balance between interfacial chemistry, electrostatics, and epitaxial strain plays a crucial role in stabilizing polarization in ferroelectric thin films. Here, we bring these contributions into competition in BiFeO$_3$ (BFO) thin films…
Atomically precise superlattices involving transition metal oxides provide a unique opportunity to engineer correlated electron physics using strain (modulated by choice of substate) and quantum confinement (controlled by layer thickness).…
Recent theoretical and experimental evaluations demonstrated that KLi6TaO6 is a good Li-ion conductor. In this study, the energetics and detailed mechanism of Li-ion migration, relevant to the point defects of KLi6TaO6, were analyzed by…
The effect of Fe doping in the Mn site on the magnetic, transport and structural properties of polycrystalline La1/2Ca1/2MnO3 was studied. Doping with low Fe concentration (< 10%) strongly affects electrical transport and magnetization.…
Electric double layer transistor configurations have been employed to electrostatically dope single crystals of insulating SrTiO_{3}. Here we report on the results of such doping over broad ranges of temperature and carrier concentration…
Defect chemistry, strain, and structural, magnetic and electronic degrees of freedom constitute a rich space for the design of functional properties in transition metal oxides. Here, we show that it is possible to engineer polarity and…