Related papers: Hybrid functional study of proper and improper mul…
We report the first principles investigations on the phonons of three polytypes of BaTiO3 (BTO): paraelectric (PE) cubic Pm-3m and two ferroelectric (FE) phases, tetragonal P4mm and rhombohedral R3m. The phonon frequencies calculated using…
A study of the adsorption of CO on late 4d and $5d$ transition metal (111) surfaces (Ru, Rh, Pd, Ag, Os, Ir, and Pt) considering atop and hollow site adsorption is presented. The applied functionals include the gradient corrected PBE and…
In contrast with recent claims that the Heyd-Scuseria-Ernzerhof (HSE) screened hybrid functional can provide a good description of the electronic and magnetic structure of VO2 phases [V. Eyert, Phys. Rev. Lett. 107, 016401 (2011)], we show…
Two-dimensional van der Waals heterostructures are potential game changers both in understanding the fundamental physics and in the realization of various devices that exploit magnetism at the nanoscale. Multiferroic heterostructures…
We propose a multiconfigurational hybrid density-functional theory which rigorously combines a multiconfiguration self-consistent-field calculation with a density-functional approximation based on a linear decomposition of the…
The magnetic state of UO$_2$ was determined experimentally to be anti-ferromagnetic. Starting from this experimental fact, researchers have calculated other properties within the Hubbard-corrected density-functional theory, DFT+U. Up to…
Multiferroic materials, in which ferroelectric and magnetic ordering coexist, are of fundamental interest for the development of novel memory devices that allow for electrical writing and non-destructive magnetic readout operation. The…
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.…
An atomistic effective Hamiltonian is used to compute electrocaloric (EC) effects in rare-earth substituted BiFeO$_{3}$ multiferroics. A phenomenological model is then developed to interpret these computations, with this model indicating…
The electronic energy structures and magnetic properties of iron-based compounds with group VI elements (FeTe, BiFeO$_3$, SrFe$_{12}$O$_{19}$ and SrCoTiFe$_{10}$O$_{19}$) are studied using the density functional theory (DFT) methods.…
Novel imaging spin-filter techniques, which are based on low energy electron diffraction, are currently of high scientific interest. To improve the spin-detection efficiency a variety of new materials have been introduced in recent years. A…
Multiferroics where at least two primary ferroic orders are present and coupled in a single system constitute an important class of materials. They attracted special consideration as they present both intriguing fundamental physics problems…
A comparative theoretical study is presented for the rhombohedral R3 and R3m phase HfO2, of two possible forms in its heavily Zr-doped ferroelectric thin films found recently in experiments. Their structural stability and polarization under…
We have calculated the properties of SrTiO3 (STO) using a wide array of density functionals ranging from standard semi-local functionals to modern range-separated hybrids, combined with several basis sets of varying size/quality. We show…
Two-dimensional (2D) semiconducting multiferroics that can effectively couple magnetic and polarization (P) orders have great interest for both fundamental research and technological applications in nanoscale, which are, however, rare in…
The hexagonal multiferroic oxide YMnO$_3$ has demonstrated applications in various fields and is widely researched due to its interesting properties. Since Mn(3d)--O(2p) interactions predominate close to the Fermi level, doping in the…
Hexagonal ferrites (h-RFeO$_3$, R=Y, Dy-Lu) have recently been identified as a new family of multiferroic complex oxides. The coexisting spontaneous electric and magnetic polarizations make h-RFeO$_3$ rare-case ferroelectric ferromagnets at…
The design of novel cathode materials for Li-ion batteries would greatly benefit from accurate first-principles predictions of structural, electronic, and magnetic properties as well as intercalation voltages in compounds containing…
We propose a microscopic theory for magnetic switching of electric polarization (P) in the spin-spiral multiferroics by taking TbMnO3 and DyMnO3 as examples. We reproduce their phase diagrams under a magnetic field H_ex by Monte-Carlo…
Multiferroic (MF) devices based on simultaneous ferroelectric and ferromagnetic phenomena are considered to be promising candidates for future bi-functional micro/nano-electronics. The multiferroic phenomena in two-dimensional materials is…