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The integration of ferroelectrics that exhibit high dielectric, piezoelectric, and thermal susceptibilities with the mainstream semiconductor industry will enable novel device types for widespread applications, and yet there are few…
Coordination-related, two-dimensional (2D) structural phase transitions are a fascinating and novel facet of two-dimensional materials with structural degeneracies. Nevertheless, a unified theoretical account of these transitions remains…
Composite multiferroics are materials exhibiting the interplay of ferroelectricity, magnetism, and strong electron correlations. Typical example --- magnetic nano grains embedded in a ferroelectric matrix. Coupling of ferroelectric and…
By performing accurate ab-initio density functional theory calculations, we study the role of $4f$ electrons in stabilizing the magnetic-field-induced ferroelectric state of DyFeO$_{3}$. We confirm that the ferroelectric polarization is…
In spite of being highly relevant for the development of a new generation of information storage devices, not many single-phase materials displaying magnetic and ferroelectric orders above room temperature are known. Moreover, these…
Polar metals characterized by the simultaneous coexistence of ferroelectric distortions and metallicity have attracted tremendous attention. Developing such materials at low dimensions remains challenging since both conducting electrons and…
Electric field control of magnetism in solids, i.e. the converse magnetoelectricity, is highly desired for applications of scalable energy-efficient logic devices. However, it is not only a technical challenge but also a scientific paradox,…
Thinning crystalline materials to two dimensions (2D) creates a rich playground for electronic phases, including charge, spin, superconducting, and topological order. Bulk materials hosting charge density waves (CDWs), when reduced to…
Among the quantum materials that gained interest recently are the topological Dirac/Weyl semimetals, where conduction and valence bands touch at points in reciprocal (k)-space, and the Dirac nodal-line semimetals, where these bands touch…
Recently, two-dimensional ferromagnetic semiconductors have been an important class of materials for many potential applications in spintronic devices. Based on density functional theory, we systematically explore the magnetic and…
Contemporary science is witnessing a rapid expansion of the two-dimensional (2D) materials family, each member possessing intriguing emergent properties of fundamental and practical importance. Using the particle-swarm optimization method…
We review recent experimental progresses on layered topological materials, mainly focusing on transitional metal dichalcogenides with various lattice types including 1T, Td and 1T' structural phases. Their electronic quantum states are…
Recent experimental realizations of the topological semimetal states in several monolayer systems are very attractive because of their exotic quantum phenomena and technological applications. Based on first-principles density-functional…
Two-dimensional (2D) materials that exhibit spontaneous magnetization, polarization or strain (referred to as ferroics) have the potential to revolutionize nanotechnology by enhancing the multifunctionality of nanoscale devices. However,…
The phase transition between type-I and type-II Dirac semimetals will reveal a series of significant physical properties because of their completely distinct electronic, optical and magnetic properties. However, no mechanism and materials…
The magnetoelectric effect and skyrmions are two fundamental phenomena in the field of condensed-matter physics. Here, using first-principles calculations and Monte-Carlo simulations, we propose that strong magnetoelectric coupling can be…
Ferroic orders describe spontaneous polarization of spin, charge, and lattice degrees of freedom in materials. Materials featuring multiple ferroic orders, known as multiferroics, play important roles in multi-functional electrical and…
2D magnets have emerged as a class of materials highly promising for studies of quantum phenomena and applications in ultra-compact spintronics. Current research aims at design of 2D magnets with particular functional properties. A…
Multiferroics offer exciting opportunities for electric-field control of magnetism. Unfortunately, single-phase multiferroics suitable for such applications at room temperature has not been discovered. Here, we propose the concept of a new…
Ferroelectricity is usually found in compound materials composed by different elements. Here, based on first-principles calculations, we reveal the first example of spontaneous electrical polarization and ferroelectricity in stable…