Reinterpretation of the bond-valence model with bond-order formalism: An improved bond-valence-based interatomic potential for PbTiO3
نویسندگان
چکیده
منابع مشابه
Reinterpretation of the bond-valence model with bond-order formalism: An improved bond-valence-based interatomic potential for PbTiO3
We present a modified bond-valence model of PbTiO3 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 framework of a tight-binding model. An energy term, bond-valence vector energy, is introduced into the atomistic model and the potential parameters are reoptimi...
متن کاملDevelopment of a bond-valence based interatomic potential for BiFeO3 for accurate molecular dynamics simulations.
We present an atomistic potential for BiFeO(3) based on the principles of bond-valence (BV) and bond-valence vector (BVV) conservation. The validity of this model potential is tested for both canonical ensemble (NVT) and isobaric-isothermal ensemble (NPT) molecular dynamics (MD) simulations. The model reproduces the ferroelectric-to-paraelectric phase transition in both NVT and NPT MD simulati...
متن کاملThe Valence Bond Glass phase
We show that a new glassy phase can emerge in presence of strong magnetic frustration and quantum fluctuations. It is a Valence Bond Glass. We study its properties solving the Hubbard-Heisenberg model on a Bethe lattice within the large N limit introduced by Affleck and Marston. We work out the phase diagram that contains Fermi liquid, dimer and valence bond glass phases. This new glassy phase ...
متن کاملEssay Valence Bond Theory for Chemical Dynamics
This essay provides a perspective on several issues in valence bond theory: the physical significance of semilocal bonding orbitals, the capability of valence bond concepts to explain systems with multireferences character, the use of valence bond theory to provide analytical representations of potential energy surfaces for chemical dynamics by the method of semiempirical valence bond potential...
متن کاملChemical Bonding: The Orthogonal Valence-Bond View
Chemical bonding is the stabilization of a molecular system by charge- and spin-reorganization processes in chemical reactions. These processes are said to be local, because the number of atoms involved is very small. With multi-configurational self-consistent field (MCSCF) wave functions, these processes can be calculated, but the local information is hidden by the delocalized molecular orbita...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Physical Review B
سال: 2013
ISSN: 1098-0121,1550-235X
DOI: 10.1103/physrevb.88.104102