Related papers: Phase Competition in HfO$_2$ with Applied Electric…
The structure and polarization of the as-yet hypothetical Ruddlesden-Popper compound Pb$_2$TiO$_4$ are investigated within density-functional theory. Zone enter phonons of the high-symmetry K$_2$NiF$_4$-type reference structure, space group…
Domain walls in ferroelectrics exhibit a plethora of phases and functionalities not found in the bulk. The interplay of electrostatic, chemical, topological, and distortive inhomogeneities at the walls can be so complex, however, that this…
Recently, the two dimensional (2D) materials have become a potential candidates for various technological applications in spintronics and optoelectronics. In the present study, the structural, electronic, and phase stability of 2D layered…
Magneto-structural phase transition in FeRh epitaxial layers was studied optically. It is shown that the transition between the low-temperature antiferromagnetic phase and the high-temperature ferromagnetic phase is accompanied by a rather…
An atomistic first-principles-based effective Hamiltonian is used to investigate energy storage in Ba(Zr$_{0.5}$Ti$_{0.5}$)O$_{3}$ relaxor ferroelectrics, both in their bulk and epitaxial films' forms, for electric fields applied along…
Ferroelectric-based photovoltaics have shown great promise as a source of renewable energy, thanks to their in-built charge separation capability, yet their efficiency is often limited by low charge carrier mobilities. In this work, we…
HfO$_2$-based ferroelectrics have emerged as promising materials for advanced nanoelectronics, with their robust polarization and silicon compatibility making them ideal for high-density, non-volatile memory applications. Oxygen vacancies,…
Results are reported for single crystal specimens of Hf$_2$Te$_2$P and compared to its structural analogue Zr$_2$Te$_2$P, which was recently proposed to be a potential reservoir for Dirac physics.[1] Both materials are produced using the…
The polycrystalline Bi1-xHoxFeO3 (x=0, 0.05, 0.1) compounds were synthesized by conventional solid-state route. Rietveld refinement reveals that all the compounds were stabilized in rhombohedral structure with R3c (IUCr No. 161) space…
The phase transitions occurring in the frustrated Ising square antiferromagnet with first- ($J_1 < 0$) and second- ($J_2 < 0$) nearest-neighbor interactions are studied within the framework of the effective-field theory with correlations…
The octahedral tilting and ferroelectric-like structural transition of LiOsO3 metallic perovskite [Nature Materials 12, 1024 (2013)] was examined using first-principles density-functional theory. In LiOsO3, a-a-a- octahedral titling mode is…
Ferroelectric HfO2 is a promising candidate for next-generation memory devices due to its CMOS compatibility and ability to retain polarization at nanometer scales. However, the polar orthorhombic phase (Pca2_1) responsible for…
Crystalline materials with broken inversion symmetry can exhibit a spontaneous electric polarization, which originates from a microscopic electric dipole moment. Long-range polar or anti-polar order of such permanent dipoles gives rise to…
The structural, electronic, and adhesive properties of Cu/SiO$_2$ interfaces are investigated using first-principles density-functional theory within the local density approximation. Interfaces between fcc Cu and $\alpha$-cristobalite(001)…
The discovery of very large piezo- and pyroelectric effects in ZrO2 and HfO2-based thin films opens up new opportunities to develop silicon-compatible sensor and actor devices. The effects are amplified close to the polar-orthorhombic to…
Electric field plays an important role in ferroelectric phase transition. There have been numerous phase field formulations attempting to account for electrostatic interactions subject to different boundary conditions. In this paper, we…
We study a system of particles in two dimensions interacting via a dipolar long-range potential $D/r^3$ and subject to a square-lattice substrate potential $V({\bf r})$ with amplitude $V$ and lattice constant $b$. The isotropic interaction…
The prototypical antiferroelectric PbZrO$_3$ has several unsettled questions, such as the nature of the antiferroelectric transition, possible intermediate phase and the microscopic origin of the Pbam ground state. Using first principles,…
The spectacular metal-to-insulator transition of V2O3 can be progressively suppressed in thin film samples. Evidence for phase separation was observed using microbridges as a mesoscopic probe of transport properties where the same film…
The non-relativistic interacting electron gas in an external field of positively charged massive cores is dealt with in the scheme of second quantization. Ladder operators that change between stationary states of contiguous energy…