相关论文: Machine-Learning-enabled ab initio study of quantu…

Ga2O3 is a wide-band-gap semiconductor of great interest for applications in electronics and optoelectronics. Two-dimensional (2D) Ga2O3 synthesized from top-down or bottom-up processes can reveal brand new heterogeneous structures and…

The discovery of two-dimensional (2D) ferroelectrics with switchable out-of-plane polarization such as monolayer $\alpha$-In$_2$Se$_3$ offers a new avenue for ultrathin high-density ferroelectric-based nanoelectronics such as ferroelectric…

We study the Ising model under a time-varying, but spatially homogeneous, Gaussian random magnetic field. In the Monte Carlo simulations, we go beyond the standard analysis of the order parameter by measuring the magnetization probability…

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…

The dielectric function method for superconductivity has been applied to SrTiO$_{3}$ accounting for the non-parabolic dispersion of charge carriers in the conduction band and for the dispersion of optical phonons based on density functional…

With infrared ellipsometry, x-ray diffraction, and electric transport measurements we investigated the electric-field-effect on the confined electrons at the LaAlO3/SrTiO3 interface. We obtained evidence that the localization of the…

According to x-ray diffraction (XRD) measurements, PbTiO$_3$ undergoes a phase transition from a tetragonal ferroelectric (FE) phase to a cubic paraelectric phase at 763 K. However, x-ray absorption fine-structure (XAFS) measurements…

Ferroelectric vortices formed through complex lattice-charge interactions have great potential in applications for future nanoelectronics such as memories. For practical applications, it is crucial to manipulate these topological states…

The prototypical antiferroelectric perovskite $\rm PbZrO_3$ (PZO) has garnered considerable attentions in recent years due to its significance in technological applications and fundamental research. Many unresolved issues in PZO are…

By using first-principles methods based on density functional theory we revisited the zero-temperature phase diagram of stoichiometric SrCoO3, a ferromagnetic metallic perovskite that undergoes significant structural, electronic, and…

Phase transition between ferroelectricity and quantum paraelectricity via non-thermal tuning parameters can lead to quantum critical behavior and associated emergent phenomena. Ferroelectric quantum critical systems are, however, rare…

A master equation describing the evolution of averaged molecular state occupancies in molecular systems where alternation of molecular energy levels is caused by discrete dichotomous and trichotomous stochastic fields, is derived. This…

The functionality of logic and memory elements in current electronics is based on multi-stability, driven either by manipulating local concentrations of electrons in transistors, or by switching between equivalent states of a material with…

We have carried out temperature-dependent inelastic neutron scattering measurements of YMnO3 over the temperature range 50 - 1303 K, covering both the antiferromagnetic to paramagnetic transition (70 K), as well as the ferroelectric to…

In this special issue of Physica A in memory of Professor Dietrich Stauffer, I first recall my impression on him while being his postdoc for a year at HLRZ. In the following scientific part, I discuss the theory of soft phonons with quartic…

We present an \textit{ab initio} framework to calculate anharmonic phonon frequency and phonon lifetime that is applicable to severely anharmonic systems. We employ self-consistent phonon (SCPH) theory with microscopic anharmonic force…

Ferroelectric materials are a class of dielectrics that exhibit spontaneous polarization which can be reversed under an external electric field. The emergence of ferroelectric order in incipient ferroelectrics is a topic of considerable…

Chemically accurate and comprehensive studies of the virtual space of all possible molecules are severely limited by the computational cost of quantum chemistry. We introduce a composite strategy that adds machine learning corrections to…

Electro-optics, the tuning of optical properties of materials with electric fields, is key to a multitude of quantum and classical photonics applications. However, a major obstacle preventing many emerging use cases is inefficient…

Understanding surface collective dynamics in quantum materials is crucial for advancing quantum technologies. For example, surface phonon modes in quantum paraelectrics are thought to play an essential role in facilitating interfacial…