Related papers: First-principles studies of multiferroic and magne…
Multiferroic materials exhibit the coexistence of magnetic and electric order. They are at the forefront of modern condensed matter physics due to their potential applications in next-generation technologies such as data storage, sensors,…
Antiferromagnets with vanishing net magnetization are naturally expected to host higher-order magnetic multipole moments. Understanding and utilizing the multipole degrees of freedom are imperative for novel conceptual designs and…
Magnetoelectric multiferroics promise direct cross-control between coexisting ferroelectric and ferromagnetic orders, which is of interest for applications in magnetism and spintronics. A particularly interesting type of cross-control is…
Multiferroic materials, in which electric polarization and magnetic order coexist and couple, offer rich opportunities for both fundamental discovery and technology. However, multiferroicity remains rare due to conflicting electronic…
We study the polarization induced via spin-orbit interaction by a magnetic cycloidal order in orthorhombic TbMnO3 using first-principle methods. The case of magnetic spiral lying in the b-c plane is analyzed, in which the pure electronic…
Magnetoelectric composites integrate the coupling between magnetic and piezoelectric materials to create new functionalities for potential technological applications. This coupling is typically achieved through the exchange of magnetic,…
The structural and magnetic properties of functional Ni-Mn-Z (Z = Ga, In, Sn) Heusler alloys are studied by first-principles and Monte Carlo methods. The \textit{ab initio} calculations give a basic understanding of the underlying physics…
We describe the design of a new magnetic ferroelectric with large spontaneous magnetization and polarization using first-principles density functional theory. The usual difficulties associated with the production of robustly-insulating…
The advancement of spin-based devices as a replacement for CMOS technology demands lower spin-switching energy in ferromagnetic (FM) materials. Ferroelectric (FE) materials offer a promising avenue for influencing FM properties, yet the…
Emerging ferroic materials may pave a new way to next-generation nanoelectronic and spintronic devices due to their interesting physical properties. Here, we systematically review unconventional ferroelectric systems, from Hf-based and…
We present a first-principles study of multiferroic BiFeO3 at high pressures. Our work reveals the main structural (change in Bi's coordination and loss of ferroelectricity), electronic (spin crossover and metallization), and magnetic (loss…
A continuum approach to study magnetoelectric multiferroic $\mathrm{BiFeO}_3$ (BFO) is proposed. Our modeling effort marries the ferroelectric (FE) phase field method and micromagnetic simulations in order to describe the entire…
We have studied the structural phase transition of multiferroic YMnO$_3$ from first principles. Using group-theoretical analysis and first-principles density functional calculations of the total energy and phonons, we perform a systematic…
The magnetic properties of the transition metal monoxides MnO and NiO are investigated at equilibrium and under pressure via several advanced first-principles methods coupled with Heisenberg Hamiltonian MonteCarlo. The comparative…
In this concept paper, the development of strategies for the integration of first-principles methods with crystallographic database mining for the discovery and design of novel ferroelectric materials is discussed, drawing on the results…
Multiferroics are known to be classified into two types. However, type-I lacks sufficient magnetoelectric coupling and type-II lacks sufficient electric polarization, making both practically difficult. In this work, we explore the…
The coexistence and coupling between magnetization and electric polarization in multiferroic materials provide extra degrees of freedom for creating next-generation memory devices. A variety of concepts of multiferroic or magnetoelectric…
We present a first-principles scheme for the computation of the magnetoelectric response of magnetic insulators. The method focuses on the lattice-mediated part of the magnetic response to an electric field, which we argue can be expected…
Electrical control of magnetization or magnetic control of polarization offers an extra degree of freedom in materials possessing both electric and magnetic dipole moments viz., magnetoelectric multiferroics. Microstructure with…
Antiferromagnetic materials could represent the future of spintronic applications thanks to the numerous interesting features they combine: they are robust against perturbation due to magnetic fields, produce no stray fields, display…