相关论文: Recent progress in first-principles studies of mag…
The large-scale search for high-performing candidate 2D materials is limited to calculating a few simple descriptors, usually with first-principles density functional theory calculations. In this work, we alleviate this issue by extending…
Magnetoelastic coupling, i.e., the change of crystal lattice induced by a spin order, is not only scientifically interesting, but also technically important. In this work, we propose a general microscopic model from first-principles…
This chapter reviews the basic physics and thermodynamics that govern magnetocaloric materials. The thermodynamics of magnetic materials is discussed by introducing relevant free energy terms together with their microscopic origin leading…
The rational design of two-dimensional piezoelectric materials has recently garnered great interest due to their increasing use in technological applications, including sensor technology, actuating devices, energy harvesting, and medical…
Attracted by the importance of new materials in nanotechnology area, this thesis develops this research field while deepening results. We started by introducing the more sophisticated simulation and calculation methods, such as the Monte…
A computation methodology based on ab initio evolutionary algorithms and the spin-polarized density functional theory was developed to predict two-dimensional (2D) magnetic materials. Its application to a model system borophene reveals an…
Recent experiments reported giant magnetoresistance at room temperature in LaOMnAs. Here a density functional theory calculation is performed to investigate magnetic properties of LaOMnAs. The ground state is found to be the G-type…
Extrinsic multiferroic hybrid structures consisting of ferromagnetic and ferroelectric layers elastically coupled to each other are promising due to their robust magnetoelectric effects even at room temperature. For a quantitative analysis…
Searching for new functionality in next generation electronic devices is a principal driver of material physics research. Multiferroics simultaneously exhibit electric and magnetic order parameters that may be coupled through…
One of the ultimate goals of computational modeling in condensed matter is to be able to accurately compute materials properties with minimal empirical information. First-principles approaches such as the density functional theory (DFT)…
Magnetoelectric coupling in insulating multiferroic materials is invaluable for both fundamental research and multifunctional device applications. However, material realization remains a significant challenge. We employ first-principles…
A simple but general microscopic mechanism to understand the interplay between the electric and magnetic degrees of freedom is developed. Within this mechanism, the magnetic structure generates an electric current which induce an…
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…
In search of a reliable methodology for the prediction of light absorption and emission of Ce$^{3+}$-doped luminescent materials, 13 representative materials are studied with first-principles and semiempirical approaches. In the…
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…
We have developed a fully microscopic theory of magnetic properties of the prototype molecular magnet Mn12. First, the intra-molecular magnetic properties have been studied by means of first-principles density functional-based methods, with…
Magnetoelectric multiferroic materials, particularly type-II multiferroics where ferroelectric polarizations arise from magnetic order, offer significant potential for the simultaneous control of magnetic and electric properties. However,…
During the past ten years nanostructures have been subject of active research. Fabrication of such systems follows well developed methods. The increase in the number of materials available for research and applications requires that the…
Crystalline Co$_{x}$Cu$_{1-x}$ alloys show interesting magnetic behavior over the entire concentration regime. We here present a fully self- consistent first principles electronic structure studies of the electronic structure and magnetic…
We demonstrate that the frozen-ion contribution to the flexoelectric coefficient is given solely in terms of the sum of third moments of the charge density distortions induced by atomic displacements, even for ferroelectric or piezoelectric…