Related papers: First-Principles Calculations at Constant Polariza…
Recently, it has been shown how topological phases of matter with crystalline symmetry and $U(1)$ charge conservation can be partially characterized by a set of many-body invariants, the discrete shift $\mathscr{S}_{\text{o}}$ and electric…
Using an extension of a first-principles method developed by King-Smith and Vanderbilt [Phys. Rev. B {\bf 49}, 5828 (1994)], we investigate the effects of in-plane epitaxial strain on the ground-state structure and polarization of eight…
We present a first-principles-based (second-principles) scheme that permits large-scale materials simulations including both atomic and electronic degrees of freedom on the same footing. The method is based on a predictive…
We study initial value problem for a system consisting of an integer order and distributed-order fractional differential equation describing forced oscillations of a body attached to a free end of a light viscoelastic rod. Explicit form of…
Inorganic perovskite oxide ferroelectrics have recently generated substantial interest for photovoltaic applications; however, existing materials suffer from excessive electronic band gaps and insufficient electric polarization. The recent…
We carry out a completely first-principles study of the ferroelectric phase transitions in BaTiO$_3$. Our approach takes advantage of two features of these transitions: the structural changes are small, and only low-energy distortions are…
The polarizability measures how the system responds to an applied electrical field. Computationally, there are many different ways to evaluate this tensorial quantity, some of which rely on the explicit use of the external perturbation and…
We employ first-principles techniques tailored to properly describe semiconductors (modified Becke-Johnson potential added to the exchange-correlation functional), to obtain the electronic band structures of both the zinc-blende and…
In this paper we study the perturbation theory of the recently proposed Regularized Lovelock Gravity, on the curved FLRW space-time. We provide the first order perturbation equations both in the scalar and tensor sector in the presence of…
The direction of polarization produced by a moving source rotates with the respect to the rest frame. We show that this effect, induced by pulsar rotation, leads to an important correction to polarization swings within the framework of…
We present a general approach within the relativistic coupled-cluster theory framework to calculate exactly the first order wave functions due to any rank perturbation operators. Using this method, we calculate the static dipole and…
The local electronic structure of YBa2Cu3O7 has been calculated using first-principles cluster methods. Several clusters embedded in an appropriate background potential have been investigated. The electric field gradients at the copper and…
We compute the orbital magnetization in real materials by evaluating a recently discovered formula for periodic systems, within density functional theory. We obtain improved values of the orbital magnetization in the ferromagnetic metals…
The current work proposes a method for pulsed-light polarization of nitrogen-vacancy (NV) center electron spin. To evaluate the influence of pulsed spin polarization, we establish a polarization evaluation index based on polarizability and…
First-principles calculations combining density functional theory and many-body perturbation theory can provide microscopic insight into the dynamics of electrons and phonons in materials. We review this theoretical and computational…
First-principles calculation of nonlinear magneto-optical effects has become an indispensable tool to reveal the geometric and topological nature of electronic states and to understand light-matter interactions. While intriguingly rich…
We present a perturbative method for calculating phonon properties of an insulator in the presence of a finite electric field. The starting point is a variational total-energy functional with a field-coupling term that represents the effect…
We develop a numerical method for solving the acoustic wave equation in covariant form on staggered curvilinear grids in an energy conserving manner. The use of a covariant basis decomposition leads to a rotationally invariant scheme that…
In this study, we investigate the structural properties, chemical stability, and electronic, optical, and thermoelectric properties of $\mathrm{Sr_2PrSbO_6}$ using first-principles calculations based on Density Functional Theory (DFT). The…
The (001) surfaces of polar perovskites BaTiO$_3$ and PbTiO$_3$ have been studied from first principles at T=0 K. For both cases of polarization, the most stable TiO-terminated interfaces show intrinsic ferroelectricity. In the topmost…