An efficient magnetic tight-binding method for transition metals and alloys
نویسندگان
چکیده
منابع مشابه
Magnetic and Electronic Properties of Liquid Transition Metals and Alloys
We have measured the magnetic susceptibility, the Hall coefficient and the electrical resistivity of liquid transition metals Fe, Co and Ni alloyed with normal metals. Up to now the investigated alloys can be divided into two groups according to the behaviour of the magnetic susceptibility. The typical behaviour is represented by the liquid alloys of Co-Ge and Au-Ni. In the first group the magn...
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A new tight-binding total energy method, which has been shown to accurately predict ground state properties of transition and noble metals, is applied to Manganese, the element with the most complex ground state structure among the d metals. We show that the tight-binding method correctly predicts the ground state structure of Mn, and offers some insight into the magnetic properties of this sta...
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A new general tight-binding total energy (TBTE) method is presented that accurately predicts energy diierences caused by small perturbations such as those occurring in the evaluation of elastic constants and phonon spectra as well as energy diierences from large changes in structure such as structural energy diierences, equations of state, and defect energies. Unlike other quantitative TBTE mod...
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The NRL developed tight-binding method has been very successful in describing the properties of nonmagnetic elemental metals and semiconductors with accuracy comparable to first-principles methods. In this article we discuss extensions of the method to magnetic systems. We first show that the method correctly predicts equilibrium ground state structures, elastic constants, and phonon frequencie...
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A theoretical study of neural networks modeling, based on the tight binding approach, is proposed in this study. The aim of the present contribution is to establish a network topology to compute the binding energy parameters of transition metals. However, because of the different types of crystallization fcc, bcc, hcp, and sc of transition metals, neural network topology determination cannot be...
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ژورنال
عنوان ژورنال: Comptes Rendus Physique
سال: 2016
ISSN: 1631-0705
DOI: 10.1016/j.crhy.2015.12.014