Related papers: Giant piezoelectricity in group IV monochalcogenid…
The ground state of the frustrated A-site magnetic spinel CoAl2O4 has been a controversial issue whether it is a collinear antiferromagnetic ordering or a spiral spin - liquid state, as the ratio of the two competing interactions, J2/J1…
Ferroelectric metals, characterized by the coexistence of ferroelectricity and metallic conductivity, present a fundamental challenge due to the screening effect of free charge carriers on the long-range electric dipole order. Existing…
Ferroelectric (FE) size effects against the scaling law were reported recently in ultrathin group-IV monochalcogenides, and extrinsic effects (e.g. defects and lattice strains) were often resorted to. Via first-principles based…
Point defects in the binary group-IV monochalcogenide monolayers of SnS, SnSe, GeS, GeSe are investigated using density-functional-theory calculations. Several stable configurations are found for oxygen defects, however we give evidence…
Two-dimensional (2D) transition-metal dichalcogenide (TMD) MX$_2$ (M = Mo, W; X= S, Se, Te) possess unique properties and novel applications. In this work, we perform first-principles calculations on the van der Waals (vdW) stacked MX$_2$…
We construct ferroelectric (LuFeO3)m/(LuFe2O4) superlattices with varying index m to study the effect of confinement on topological defects. We observe a thickness-dependent transition from neutral to charged domain walls and the emergence…
Ferroelectricity has a wide range of applications in functional electronics and is extremely important for the development of next-generation information storage technology, but it is difficult to achieve due to its special symmetry…
Although technologically challenging, the integration of ferroelectric thin films with graphene spintronics potentially allows the realization of highly efficient, electrically tuneable, non-volatile memories. Here, the atomic layer…
The transition-metal dichalcogenide (TMDC) in the family of $\mathrm{MX}_2$ ($\mathrm{M}=\mathrm{Mo},\mathrm{W}$; $\mathrm{X}=\mathrm{S},\mathrm{Se}$) and the graphene monolayer are atomically thin semiconductors and semimetal,…
We show that anisotropic energy of a 2D antiferromagnet is greatly enhanced via stacking on a magnetic substrate layer, arising from the sublattice-dependent interlayer magnetic interaction that defines an effective anisotropic energy.…
The electronic transport characteristics of two-dimensional (2D) systems have widespread application prospects in the fabrication of multifunctional nanodevices. However, the current research for basic transport phenomena, such as anomalous…
The discovery of monolayer MA$_2$Z$_4$ (M = transition metals; A = IVA elements; Z = VA elements, Science 369, 2020, 670-674) family has led another advance for facilitating and harnessing magnetism in low-dimensional materials. However,…
Layered transition-metal dichalcogenides have emerged as exciting material systems with atomically thin geometries and unique electronic properties. Pressure is a powerful tool for continuously tuning their crystal and electronic structures…
Magnetoelectric (ME) effect has been studied in a structure of a magnetostrictive TbFe2 alloy, two piezoelectric Pb(Zr,Ti)O3 (PZT) ceramics, and two nonmagnetic flakes. The ME coupling originates from the magnetic-mechanical-electric…
The layered transition metal dichalcogenide, TaSe2, exhibits rich electronic phenomena across its polymorphs, 1T, 2H, and 3R, largely driven by differences in atomic coordination and c-axis stacking. In the 1T phase, octahedral coordination…
Flexoelectricity shows promising applications for self-powered devices with its increased power density. This paper presents a second-order computational homogenization strategy for flexoelectric composite. The macro-micro scale transition,…
Electronic ferroelectricity from charge ordering (CO) is currently a significant issue that has been extensively investigated in the charge/spin frustrated LuFe2O4 system. Chemical substitution and structural layer intercalation have been…
The coexistence of multiple ferroic orders, i.e. multiferroicity, is a scarce property to be found in materials. Historically, this state has been found mainly in 3-dimensional complex oxides, but so far this state has still been elusive…
Single- and few-layer transition metal dichalcogenides have recently emerged as a new family of layered crystals with great interest, not only from the fundamental point of view, but also because of their potential application in ultrathin…
In this paper, we perform theoretical study on the physical properties of two-dimensional transition metal chalcogenides MX$_{2}$ and M$_{2}$X$_{3}$ (M= Ni, Pd; X= S, Se, Te). These studied materials are classified in three stable phases…