Related papers: Novel magneto-electric multiferroics from first-pr…
A multi-band effective-mass Hamiltonian is derived for lattice-matched semiconductor nanostructures in a slowly varying external magnetic field. The theory is derived from the first-principles magnetic-field coupling Hamiltonian of Pickard…
We study the magnetoelectric and electrocaloric response of strain-engineered, multiferroic SrMnO$_3$, using a phenomenological Landau theory with all parameters obtained from \emph{first-principles}-based calculations. This allows to make…
In recent decades, the study of quantum magnets, which feature unconventional behaviour such as exotic quantum phase transitions and quantum spin liquids, and unconventional magnetic states of matter, has made remarkable progress. However,…
We propose a first-principles scheme for the description of the magneto-optical kerr effect within density functional theory (DFT). Though the computation of Kerr parameters is often done within DFT, starting from the conductivity or the…
The differential capacitance comprises the most relevant thermodynamic information about an electrochemical system. Classical approaches to describe electrochemical capacitance have difficulties to combine the treatment of the ionic…
This article addresses a fundamental problem faced by the ab initio community: the lack of an effective formalism for the rapid exploration and exchange of new methods. To rectify this, we introduce a novel, basis-set independent,…
Density functional theory has become the world's favorite electronic structure method, and is routinely applied to both materials and molecules. Here, we review recent attempts to use modern machine-learning to improve density functional…
Within the context of first principles techniques we present a theoretical and computational framework to quickly determine, at finite momentum, the self-consistent (longitudinal) charge response to an external perturbation, that enters the…
We present a simple methodology to compute the spontaneous volume magnetostriction with first-principles calculations on the basis of the magnetoelastic energy. This method makes use of deformations of the unit cell only at the…
Density functional theory (DFT) is an incredible success story. The low computational cost, combined with useful (but not yet chemical) accuracy, has made DFT a standard technique in most branches of chemistry and materials science.…
Multiferroics with coexistent ferroelectric and magnetic orders can provide an interesting laboratory to test unprecedented magnetoelectric responses and their possible applications. One such example is the dynamical and/or resonant…
The discovery of two-dimensional (2D) materials possessing switchable spontaneous polarization with atomic thickness opens up exciting opportunities to realize ultrathin, high-density electronic devices with potential applications ranging…
Reliable calculations of the structure of heavy elements are crucial to address fundamental science questions such as the origin of the elements in the universe. Applications relevant for energy production, medicine, or national security…
We analyse a path to construct density functionals for the dispersion interaction energy from an expression in terms of the ground state densities and exchange-correlation holes of the isolated fragments. The expression is based on a…
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…
New energy-density functionals (EDFs) inspired by effective-field theories (EFTs) have been recently proposed. The present work focuses on three of such functionals which were developed to produce satisfactory equations of state for nuclear…
Using Density Functional Theory and a thermodynamic model [Physical Review B 86, 134418 (2012)], in this paper, we provide an approach to systematically screen compounds of a given Heusler family to predict ones that can yield giant…
Density-functional theory is used to study the electronic structure of quantum dots in a magnetic field. New series of magic numbers are found for the total angular momentum of electrons. The empirical formula for the plateau width is…
This review presents a concise, yet comprehensive discussion on the evolution of theoretical methods employed to determine the ground and excited states of molecules in weak and strong magnetic fields. The weak-field cases have been studied…
We develop a first-principles framework for evaluating the fundamental length scales of superconductivity, namely the coherence length $\xi_0$ and the magnetic penetration depth $\lambda_\mathrm{L}$, within superconducting density…