相关论文: Reinterpretation of bond-valence model with bond-o…

Barium titanate (BaTiO$_3$) is a prototypical ferroelectric perovskite that undergoes the rhombohedral-orthorhombic-tetragonal-cubic phase transitions as the temperature increases. In this work, we develop a classical interatomic potential…

We introduce an open-source, fully atomistic second-principles interatomic potential for lead titanate (PbTiO3), a benchmark ferroelectric material known for its strong polarization and hightemperature phase transitions. While density…

We show how to construct Landau-like free energy potentials using a machine-learning approach. For concreteness, we focus on perovskite oxide PbTiO$_{3}$. We work with a training set obtained from Monte Carlo simulations based on an…

A second-principles effective interatomic potential is introduced for the prototypical perovskite CaTiO$_3$ (CTO), relying on a Taylor polynomial expansion of the Born-Oppenheimer energy surface around the cubic reference structure, in…

We have studied the Devonshire-Landau potential underlying the phase transition sequence of BaTiO3 using the first-principles effective Hamiltonian of Zhong, Vanderbilt, and Rabe [Phys. Rev. Lett. 73, 1861 (1994)], which has been very…

We consider the idea of bond ordering as a model for glass transition: a generic covalently bonded liquid may substantially reduce its energy through bond ordering, without undergoing significant structural order. This concept is developed…

The theory of a novel bond-order potential, which is based on the block Lanczos algorithm, is presented within an orthogonal tight-binding representation. The block scheme handles automatically the very different character of sigma and pi…

Titanium is the base material for a number of technologically important alloys for energy conversion and structural applications. Atomic-scale studies of Ti-based metals employing first-principles methods, such as density functional theory,…

We introduce "bond-counting" potentials, which provide an elementary description of covalent bonding. These simplistic potentials are intended for studies of the mechanisms behind a variety of phase transitions in elemental melts, including…

We use recent theoretical advances to develop a new functional form for interatomic forces in bulk silicon. The theoretical results underlying the model include a novel analysis of elastic properties for the diamond and graphitic structures…

Relativistic third-order MBPT is applied to obtain energies of ions with two valence electrons in the no virtual-pair approximation (NVPA). A total of 302 third-order Goldstone diagrams are organized into 12 one-body and 23 two-body terms.…

Interatomic potentials approximate the potential energy of atoms as a function of their coordinates. Their main application is the effective simulation of many-atom systems. Here, we review empirical interatomic potentials designed to…

In order to design next-generation ferroelectrics, a microscopic understanding of their macroscopic properties is critical. One means to achieving an atomistic description of ferroelectric and dielectric phenomena is classical molecular…

The Empirical Valence Bond (EVB) method offers a suitable framework to obtain reactive potentials through the coupling of non-reactive force fields. However, most of the implemented functional forms for the coupling terms depend on complex…

Strontium titanate (SrTiO3) is regarded as an essential material for oxide electronics. One of its many remarkable features is subtle structural phase transition, driven by antiferrodistortive lattice mode, from a high-temperature cubic…

The Resonating Valence Bond theory of the chemical bond was introduced soon after the discovery of quantum mechanics and has contributed to explain the role of electron correlation within a particularly simple and intuitive approach where…

A shell model for ferroelectric perovskites fitted to results of first-principles density functional theory (DFT) calculations is strongly affected by approximations made in the exchange-correlation functional within DFT, and in general not…

Construction of transferable machine-learning interatomic potentials with a minimal number of parameters is important for their general applicability. Here, we present a machine-learning interatomic potential with the functional form of the…

New interatomic potentials describing defects, plasticity and high temperature phase transitions for Ti are presented. Fitting the martensitic hcp-bcc phase transformation temperature requires an efficient and accurate method to determine…

We propose a modification of the embedded-atom method-type potential aiming at reconciling simulated melting and ground-state properties of metals by means of classical molecular dynamics. Considering titanium, magnesium, gold, and platinum…