相关论文: Atomistic Model Potential for PbTiO3 and PMN by Fi…
We have performed molecular dynamics simulations using a shell model potential developed by fitting first principles results to describe the behavior of the relaxor-ferroelectric (1-x)PbMg1/3Nb2/3O3-xPbTiO3 (PMN-xPT) as function of…
We present a modified bond-valence model of PbTiO$_3$ based on the principles of bond-valence and bond-valence vector conservation. The relationship between the bond-valence model and the bond-order potential is derived analytically in the…
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…
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…
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 aim to study the properties of nuclei in the south region of $^{208}$Pb systematically, including the binding and excitation energies and electromagnetic properties, in order to predict unknown properties of these nuclei, such as…
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…
We have applied a shell model potential developed by fitting first principle results to describe the behavior of the relaxor-ferroelectric PMN-xPT as function of concentration. The solid solution exhibits three regions with different…
We present a model to probe metamagnetic properties in systems with an arbitrary number of interacting spins. Thermodynamic properties such as the magnetization per particle $m(B,T,N)$, linear susceptibility $\chi_1(T)$, nonlinear…
The relaxors Pb(Zn$_{1/3}$Nb$_{2/3}$)O$_{3}$ (PZN) and Pb(Mg$_{1/3}$Nb$_{2/3}$)O$_{3}$ (PMN) have very similar properties based on the dielectric response around the critical temperature $T_{c}$ (defined by the structural transition under…
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…
The notion of interacting elementary particles for low and medium energy nuclear physics is associated with definitions of potential operators. In principle, this potential carries the rich substructure consisting of quarks and gluons and…
We develop an empirical potential for silicon which represents a considerable improvement over existing models in describing local bonding for bulk defects and disordered phases. The model consists of two- and three-body interactions with…
Nuclear binding energies and two-neutron separation energies are analyzed starting from the liquid-drop model and the nuclear shell model in order to describe the global trends of the above observables. We subsequently concentrate on the…
We have performed shell-model calculations for the N=126 isotones 210Po, 211At, and 212Rn using a realistic effective interaction derived from the Bonn A nucleon-nucleon potential by means of a G-matrix folded-diagram method. The calculted…
The structure of the nuclei 206,205,204Pb is studied interms of shell model employing a realistic effective interaction derived from the Bonn A nucleon-nucleon potential. The energy spectra, binding energies and electromagnetic properties…
We have performed shell-model calculations for nuclei with proton particles and neutron holes around 132Sn using a realistic effective interaction derived from the CD-Bonn nucleon-nucleon potential. For the proton-neutron channel this is…
The local structure of high pressure BaTiO$_3$ has been interrogated by neutron total scattering methods, up to pressures of 4.18 GPa at ambient temperature. Competitive refinements of cubic, tetragonal and rhombohedral distortion modes…
While molecular dynamics (MD) is a very useful computational method for atomistic simulations, modeling the interatomic interactions for reliable MD simulations of real materials has been a long-standing challenge. In 2007, Behler and…
We study the electrical properties of Pt/LaAlO3/SrTiO3 capacitors under the action of an external bias potential, using first-principles simulations performed at constrained electric displacement field. A complete set of band diagrams,…