Related papers: Fast Molecular-Dynamics Simulation for Ferroelectr…
The thermal hysteresis of the electronic transport properties were studied for V2O3 thin films. The temporal evolution of the resistance shows the out-of-equilibrium nature of this hysteresis with a very slow relaxation. Partial cycles…
Due to the wide range of applications, theoretical models of Fe3O4 films are found to be important. Ultra thin Fe3O4 films with ferrite structure have been theoretically investigated using second order perturbed modified Heisenberg…
The dynamical processes associated with electric field manipulation of the polarization in a ferroelectric remain largely unknown but fundamentally determine the speed and functionality of ferroelectric materials and devices. Here we apply…
Tight binding molecular dynamics simulations, with a non orthogonal basis set, are performed to study the fragmentation of carbon fullerenes doped with up to six silicon atoms. Both substitutional and adsorbed cases are considered. The…
Nanoscale ferroelectric topologies such as vortices, anti-vortices, bubble patterns etc. are stabilized in thin films by a delicate balance of both mechanical and electrical boundary conditions. A systematic understanding of the phase…
We carry out a completely first-principles study of the ferroelectric phase transitions in BaTiO$_3$. Our approach takes advantage of two features of these transitions: the structural changes are small, and only low-energy distortions are…
Atomistic simulations of heat transport in complex materials are costly and hard to converge. This has led to the development of several noise-reduction techniques applicable to equilibrium molecular-dynamics (MD) simulations. We analyze…
Next generation quantum technologies will need to rely on efficient transduction between electrical, optical, and mechanical quantum degrees of freedom to generate large-scale entanglement over large distances. The performance of such…
In spite of being highly relevant for the development of a new generation of information storage devices, not many single-phase materials displaying magnetic and ferroelectric orders above room temperature are known. Moreover, these…
Computationally efficient and accurate quantum mechanical approximations to solve the many-electron Schr\"odinger equation are at the heart of computational materials science. In that respect the coupled cluster hierarchy of methods plays a…
A multi-band effective-mass Hamiltonian is derived for lattice-matched semiconductor nanostructures in a slowly varying external magnetic field. The theory is derived from the first-principles magnetic-field coupling Hamiltonian of Pickard…
We report the discovery of serendipitous electrocaloric effects in commercial multilayer capacitors based on ferroelectric BaTiO3. Direct thermometry records ~0.5 K changes due to 300 kV cm-1, over a wide range of temperatures near and…
Micrometric domains of precise ferroelectric polarization have been written into a 20 nm thick epitaxial thin film of BaTiO3(001) (BTO) on a Nb doped SrTiO3 (STO) substrate using PiezoForce Microscopy (PFM). The domain dependent electronic…
In this paper, a hybrid quasi-static atomistic simulation method at finite temperature is developed, which combines the advantages of MD for thermal equilibrium and atomic-scale finite element method (AFEM) for efficient equilibration. Some…
Light-matter coupled Hamiltonians are central to cavity materials engineering and polaritonic chemistry, but are challenging to simulate with classical hardware due to the scaling of the Hilbert space with the number of quantum photon modes…
Thin films of Topological insulators (TIs) coupled with ferromagnets (FMs) are excellent candidates for energy-efficient spintronics devices. Here, the effect of crystalline structural disorder of TI on interfacial and magnetic properties…
The temperature-dependent polarization of SrTiO_3 thin films is investigated using confocal scanning optical microscopy. A homogeneous out-of-plane and inhomogeneous in-plane ferroelectric phase are identified from images of the linear…
Physical phenomena underlying operation of ferroelectric field-effect transistors (FeFETs) is treated within a unified simulation framework. The framework incorporates the Landau mean-field treatment of free energy of a ferroelectric and…
The ferroelectric polarization and short-circuit photocurrent in BaTiO3 thin films have been studied for different contact configurations that allow to measure the photoresponse and polarization under the presence of large or negligible…
Electrochemical phenomena in ferroelectrics are of particular interest for catalysis and sensing applications, with recent studies highlighting the combined role of the ferroelectric polarisation, applied surface voltage and overall…