相关论文: Phase Competition in HfO$_2$ with Applied Electric…

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…

Atomic-scale understanding of HfO2 ferroelectricity is important to help address many challenges in developing reliable and high-performance ferroelectric HfO2 (fe-HfO2) based devices. Though investigated from different angles, a factor…

We use first principles density functional theory to investigate the softening of polar phonon modes in rutile TiO$_2$ under tensile (110)-oriented strain. We show that the system becomes unstable against a ferroelectric distortion with…

First-principles density functional theory calculations have been performed to understand the electronic structure and orbital polarization of LaNiO$_3$ with a reduced coordination and under strain. From the slab calculation to simulate…

Using an effective Hamiltonian parametrized from first principles, Monte Carlo simulations are performed in order to study the piezoelectric response of BaTiO3 in the ferroelectric tetragonal phase as a function of temperature. The effect…

We present a numerical technique employing the density of partition function zeroes (i) to distinguish between phase transitions of first and higher order, (ii) to examine the crossover between such phase transitions and (iii) to measure…

A detailed exploration of the $f$-atomic orbital occupancy space for UO$_2$ is performed using a first principles approach based on density functional theory (DFT), employing a full hybrid functional within a systematic basis set.…

We use a combination of optical spectra, first principles calculations, and energy dependent magneto-optical measurements to elucidate the electronic structure and to study the phase diagram of Ni$_3$V$_2$O$_8$. We find a remarkable…

We discuss theoretically a frustrated Heisenberg antiferromagnet in magnetic field close to the saturation one. It is demonstrated that a small biaxial anisotropy and/or the magnetic dipolar interaction produce a delicate balance between…

It is generally accepted that oxygen vacancies play a central role in the emergence of ferroelectricity for HfO2-based materials, but the underlying mechanism still remains elusive. Herein, starting from the basic characterization circuit,…

Low-energy antiferromagnetic phase transitions offer an appealing platform for low-power spintronic functionalities, yet their direct electrical access in insulating antiferromagnets remains challenging, particularly in the low-field regime…

In the presence of a magnetic field applied perpendicular to a thin sample layer, a suspension of magnetic colloidal particles (ferrofluid) can form spatially modulated phases with a characteristic length determined by the competition…

The metastable orthorhombic phase of hafnia is generally obtained in polycrystalline films, whereas in epitaxial films, its formation has been much less investigated. We have grown Hf0.5Zr0.5O2 films by pulsed laser deposition, and the…

We report electrically switchable polarization and ferroelectric domain scaling over a thickness range of 5-100 nm in BiFeO3 films deposited on [110] vicinal substrates. The BiFeO3 films of variable thickness were deposited with SrRuO3…

Ferromagnetism in the two-dimensional materials is of great significance and has become an emerging topic. The ferromagnetic VS$_2$ and VSe$_2$ monolayers have been experimentally synthesized, and O element belongs to the same group as S…

Properties 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 are investigated numerically. A considerable number of glassy local…

Here we investigate epitaxial Hf0.5Zr0.5O2 ferroelectric thin films as potential candidates to be used as non-volatile electric-field-modulated thermal memories. The electric-field dependence of the thermal conductivity of…

In the layered transition metal oxide LiNbO$_2$ the Nb$^{3+}$ ($4d^2$) ion is trigonal-prismatically coordinated with O ions, with the resulting crystal field leading to a single band system for low energy properties. A tight-binding…

The discovery of ferroelectric polarization in HfO2-based ultrathin films has spawned a lot of interest due to their potential applications in data storage. Recently, a new R3m rhombohedral phase was proposed to be responsible for the…

We have investigated orthorhombic $R$MnO$_{3}$ ($R$=(Gd$_{1-y}$Tb$_{y}$)) crystals near the phase boundary between the paraelectric $A$-type-antiferromagnetic (AF) phase (PA) and the ferroelectric transverse-spiral-AF one (FS). The spiral…