相关论文: Novel magneto-electric multiferroics from first-pr…
Consistent perturbation theory for thermodynamical quantities in type II superconductors in magnetic field at low temperatures is developed. It is complementary to the existing expansion valid at high temperatures. Magnetization and…
In the last ten years significant advances have been made in our understanding and ability to compute and predict properties of ferroelectrics and piezoelectrics using fundamental physics. Phase diagrams, electromechanical and elastic…
We investigate the phase diagrams of RMn$_2$O$_5$ via a first-principles effective-Hamiltonian method. We are able to reproduce the most important features of the complicated magnetic and ferroelectric phase transitions. The calculated…
Magnetoelectric multiferroics are key materials for next-generation spintronic devices due to their entangled magnetic and ferroelectric properties. Spiral multiferroics possess ferroelectric polarization and are particularly promising for…
Electromechanics in fluids describes the response of the number density to electric fields, and thus provides a powerful means by which to control the behavior of liquids. While continuum approaches have proven successful in describing…
First-principles quasi-harmonic calculations play a very important role in mineral physics because they can accurately predict the structure and thermodynamic properties of materials at pressure and temperature conditions that are still…
We use a combination of symmetry analysis and high-throughput density functional theory calculations to search for new ferroelectric materials. We use two search strategies to identify candidate materials. In the first strategy, we start…
We prove that the electron density function of a real physical system can be uniquely determined by its values on any finite subsystem. This establishes the existence of a rigorous density-functional theory for any open electronic system.…
Density functional theory (DFT) is an essential building block for modern theoretical physics, chemistry, and engineering, especially those concerning electronic properties. Through decades of development, various program packages for…
Motivated by the potential applications of their intrinsic cross-coupling properties, the interest in multiferroic materials has constantly increased recently, leading to significant experimental and theoretical advancements. From the…
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 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…
We present a first-principles scheme for computing the magnetoelectric response of multiferroics. We apply our method to BiFeO3 (BFO) and related compounds in which Fe is substituted by other magnetic species. We show that under certain…
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…
We demonstrate the opportunities of first-principles density functional theory (DFT) calculations for the development of new metallurgical refining processes. As such, a methodology based on DFT calculations is developed to discover new…
We introduce a general first-principles methodology for computing electronic structure in a finite uniform magnetic field which allows for an arbitrary rational magnetic flux and nonlocal pseudopotentials, at a comparable time complexity of…
La(Fe$_x$Si$_{1-x}$)$_{13}$ and derived quaternary compounds are well-known for their giant, tunable, magneto- and barocaloric responses around a first-order paramagnetic-ferromagnetic transition near room temperature with low hysteresis.…
Density-functional perturbation theory (DFPT) is nowadays the method of choice for the accurate computation of linear and non-linear response properties of materials from first principles. A notable advantage of DFPT over alternative…
We present a first-principles method based on density functional theory and many-body perturbation theory for computing spin excitations in magnetic systems with noncollinear spin textures. Traditionally, the study of magnetic excitations…
Transition metal oxides belong to a genre of quantum materials essential for the exploration of theoretical methods for quantifying electronic correlation. Finding an efficient and accurate first principles method for the assertion of such…