相关论文: Phase Competition in HfO$_2$ with Applied Electric…
In this work, we investigate the accumulative polarization (P) switching characteristics of ferroelectric (FE) thin films under the influence of sequential electric-field pulses. By developing a dynamic phase-field simulation framework…
Hafnium dioxide (HfO2) is a promising ferroelectric (FE) material for achieving high-density nonvolatile memory and neuromorphic computing, due to its compatibility with the mainstream integrated circuit technology and the surprisingly…
Ferroelectric HfO2 films are usually polycrystalline and contain a mixture of polar and nonpolar phases. This challenges the understanding and control of polar phase stabilization and ferroelectric properties. Several factors such as…
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…
Energy structure of the Peierls gap in orthorhombic TaS$_3$ is examined by spectral study of photoconduction. The gap edge and energy levels inside the Peierls gap are observed. The amplitude of the energy levels is found to depend on both…
The phase coexistence present through a first-order phase transition means there will be finite regions between the two phases where the structure of the system will vary from one phase to the other, known as a phase boundary wall. This…
Photoinduced reductions in the oxygen vacancy concentration were leveraged to increase the ferroelectric phase fraction of $\mathrm{Hf_{0.5}Zr_{0.5}O_2}$ (HZO) thin-films. Modest ($\sim 0.02-0.77~\mathrm{mJ/\mu m^2}$) laser doses of visible…
We conduct an exploration of the energy landscape of two coupled ferromagnetic layers with perpendicular-to-plane uniaxial anisotropy using finite-element micromagnetic simulations. These multilayers can be used to produce noncollinearity…
Phase-field simulation (PFS) have revolutionized the understanding of domain structure and switching behavior in ferroelectric thin films and ceramics. Generally, PFS is based on solution of a (set) of Ginzburg-Landau equations for a…
Properties of (BaTiO$_3$)$_1$/(BaZrO$_3$)$_n$ ferroelectric superlattices (SLs) with $n = {}$1--7 grown in the [001] direction are calculated from first principles within the density functional theory. It is revealed that the…
For decades transition-metal oxides have generated a huge interest due to the multitude of physical phenomena they exhibit. In this class of materials, the rare-earth nickelates, $R$NiO$_3$, stand out for their rich phase diagram stemming…
The topography of the free energy landscape in phase space of a dense hard sphere system characterized by a discretized free energy functional of the Ramakrishnan-Yussouff form is investigated numerically using a ``microcanonical'' Monte…
The local electronic structure of YBa2Cu3O7 has been calculated using first-principles cluster methods. Several clusters embedded in an appropriate background potential have been investigated. The electric field gradients at the copper and…
Ferroelectric memories experienced a revival in the last decade due to the discovery of ferroelectricity in HfO$_2$-based nanometer-thick thin films. These films exhibit exceptional silicon compatibility, overcoming the scaling and…
We consider an off-lattice liquid crystal pair potential in strictly two dimensions. The potential is purely repulsive and short-ranged. Nevertheless, by means of a single parameter in the potential, the system is shown to undergo a…
Due to intrinsic frustrations of interaction, the 2d Ising model with competing ferromagnetic short-range nearest-neighbour and antiferromagnetic long-range dipole interactions possesses a rich phase diagram. The order of the phase…
To minimize their electrostatic energy, insulating ferroelectric films tend to break up into nanoscale ``Kittel'' domains of opposite polarization that are separated by uncharged 180$^\circ$ domain walls. Here, I report on self-consistent…
We have investigated the electronic, vibrational, optical, thermal and piezoelectric properties of LiNbO$_3$, LiTaO$_3$ and Li$_2$NbTaO$_6$ using the first-principles calculation based on the density functional theory. It also shows…
The leading terms in the large-$R$ asymptotics of the functional of the one-electron reduced density matrix for the ground-state energy of the H$_2$ molecule with the internuclear separation $R$ is derived thanks to the solution of the…
Unique polar properties of nanoscale hafnia-zirconia oxides (Hf$_x$Zr$_{1-x}$O$_2$) are of great interest for condensed matter physics, nanophysics and advanced applications. These properties are connected (at least partially) to the…