Related papers: First-Principles Study of Two-Dimensional Ferroele…
Density-functional theory with extended Hubbard functionals (DFT+$U$+$V$) provides a robust framework to accurately describe complex materials containing transition-metal or rare-earth elements. It does so by mitigating self-interaction…
Streamlined prediction of the electronic properties of photoactive materials warrants a Density Functional Theory (DFT) based approach that (i) yields reliable bandgaps, (ii) is free of empirically tuned parameters, and (iii) exhibits low…
Originating from a broken spatial inversion symmetry, ferroelectricity is a functionality of materials with an electric dipole that can be switched by external electric fields. Spontaneous polarization is a crucial ferroelectric property,…
Electron-phonon coupling (EPC) is key for understanding many properties of materials such as superconductivity and electric resistivity. Although first principles density-functional-theory (DFT) based EPC calculations are used widely, their…
The first switchable electric polarization in metals was recently discovered in bilayer and trilayer WTe2. Strangely, despite the tininess of the ordered polarization, the ferroelectricity survives up to 350 K, rendering the mechanism of…
Ferroelectricity in atomically thin bilayer structures has been recently predicted1 and measured[2-4] in two-dimensional (2D) materials with hexagonal non-centrosymmetric unit-cells. Interestingly, the crystal symmetry translates lateral…
The pursuit for "ferroelectric metal" which combines seemingly incompatible spontaneous electric polarization and metallicity, has been assiduously ongoing but remains elusive. Unlike traditional ferroelectrics with a wide band gap,…
Vivianite (Fe$_3$(PO$_4$)$_2$8H$_2$O) is a naturally occurring layered material with significant environmental and technological relevance. This work presents a comprehensive theoretical investigation of its two-dimensional (2D)…
Two-dimensional (2D) ferroelectric semiconductors present opportunities for integrating ferroelectrics into high-density ultrathin nanoelectronics. Among the few synthesized 2D ferroelectrics, $\alpha$-In$_2$Se$_3$, known for its…
We report a high throughput computational search for two-dimensional ferroelectric materials. The starting point is 252 pyroelectric materials from the computational 2D materials database (C2DB) and from these we identify 64 ferroelectric…
Two-dimensional (2D) multiferroics exhibit cross-control capacity between magnetic and electric responses in reduced spatial domain, making them well suited for next-generation nanoscale devices; however, progress has been slow in…
The structural, electronic and optical properties of nearly ferromagnetic compound HfZn2 have been studied using ab-initio technique. We have carried out the plane-wave pseudopotential approach within the framework of the first-principles…
Long-range ferroelectric crystalline order usually fades away as the spatial dimension decreases, hence there are few two-dimensional (2D) ferroelectrics and far fewer one-dimensional (1D) ferroelectrics. Due to the depolarization field,…
The discoveries of magnetism and ferroelectricity in 2D van der Waals (vdW) materials have brought important functionalities to the 2D materials family, and may trigger a revolution in next generation nanoelectronics and spintronics. In…
Multiferroic materials are potential to be applied in novel magnetoelectric devices, for example, high-density non-volatile storage. Last decades, research on multiferroic materials was focused on three-dimensional (3D) materials. However,…
We employ first principles density-functional theory (DFT) and the Bethe-Salpeter equation (BSE) in the framework of tight-binding based maximally localized Wannier functions (MLWF-TB) model to investigate the electronic and optical…
Materials with reduced dimensions have been shown to host a wide variety of exotic properties and novel quantum states that often defy textbook wisdom1-5. Ferroelectric polarization and metallicity are well-known examples of mutually…
The field of two-dimensional (2D) materials has grown dramatically in the last two decades. 2D materials can be utilized for a variety of next-generation optoelectronic, spintronic, clean energy, and quantum computation applications. These…
To apply the Hubbard-corrected density-functional theory for predicting some known materials' properties, the Hubbard parameters are usually so tuned that the calculations give results in agreement with some experimental data and then one…
Ferroelectricity and metallicity are usually believed not to coexist because conducting electrons would screen out static internal electric fields. In 1965, Anderson and Blount proposed the concept of 'ferroelectric metal', however, it is…