We study numerically the electronic properties of one-dimensional systems with long-range correlated binary potentials. The potentials are mapped from binary sequences with a power-law power spectrum over the entire f...We study numerically the electronic properties of one-dimensional systems with long-range correlated binary potentials. The potentials are mapped from binary sequences with a power-law power spectrum over the entire frequency range, which is characterized by correlation exponent β. We find the localization length ζ increases withβ. At system sizes N →∞, there are no extended states. However, there exists a transition at a threshold ζ. Whenβ 〉 βc, we obtain ζ 〉 0. On the other hand, at finite system sizes, ζ≥ N may happen at certain β, which makes the system ＂metallic＂, and the upper-bound system size N＊ （β） is given.展开更多
Molecular dynamics(MD)is a powerful method widely used in materials science and solid-state physics.The accuracy of MD simulations depends on the quality of the interatomic potentials.In this work,a special class of e...Molecular dynamics(MD)is a powerful method widely used in materials science and solid-state physics.The accuracy of MD simulations depends on the quality of the interatomic potentials.In this work,a special class of exact solutions to the equations of motion of atoms in a body-centered cubic(bcc)lattice is analyzed.These solutions take the form of delocalized nonlinear vibrational modes(DNVMs)and can serve as an excellent test of the accuracy of the interatomic potentials used in MD modeling for bcc crystals.The accuracy of the potentials can be checked by comparing the frequency response of DNVMs calculated using this or that interatomic potential with that calculated using the more accurate ab initio approach.DNVMs can also be used to train new,more accurate machine learning potentials for bcc metals.To address the above issues,it is important to analyze the properties of DNVMs,which is the main goal of this work.Considering only the point symmetry groups of the bcc lattice,34 DNVMs are found.Since interatomic potentials are not used in finding DNVMs,they are exact solutions for any type of potential.Here,the simplest interatomic potentials with cubic anharmonicity are used to simplify the analysis and to obtain some analytical results.For example,the dispersion relations for small-amplitude phonon modes are derived,taking into account interactions between up to the fourth nearest neighbor.The frequency response of the DNVMs is calculated numerically,and for some DNVMs examples of analytical analysis are given.The energy stored by the interatomic bonds of different lengths is calculated,which is important for testing interatomic potentials.The pros and cons of using DNVMs to test and improve interatomic potentials for metals are discussed.Since DNVMs are the natural vibrational modes of bcc crystals,any reliable interatomic potential must reproduce their properties with reasonable accuracy.展开更多
A double-well potential model is established to explain the dielectric anomaly of ferroelectrics. The dielectric constant consists of two parts. One part is independent of the long-range correlation, following 1/T law...A double-well potential model is established to explain the dielectric anomaly of ferroelectrics. The dielectric constant consists of two parts. One part is independent of the long-range correlation, following 1/T law. The other part originates from the long-range correlation, and can be described by the correlation length well. The deviation from Curie-Weiss law in a small size sample originates from the decrease of the long-range correlation.展开更多
基金Project supported by the National Natural Science Foundation of China （Grants Nos. 10904074 and 10974097）, the National Key Basic Research Special Foundation of China （Grant No. 2009CB929501）, and the National Science Council （Grant No. 97-2112- M-032-003-MY3）.
文摘We study numerically the electronic properties of one-dimensional systems with long-range correlated binary potentials. The potentials are mapped from binary sequences with a power-law power spectrum over the entire frequency range, which is characterized by correlation exponent β. We find the localization length ζ increases withβ. At system sizes N →∞, there are no extended states. However, there exists a transition at a threshold ζ. Whenβ 〉 βc, we obtain ζ 〉 0. On the other hand, at finite system sizes, ζ≥ N may happen at certain β, which makes the system ＂metallic＂, and the upper-bound system size N＊ （β） is given.
基金support of the RSF Grant No.24-11-00139(analytics,numerical results,manuscript writing)Daxing Xiong acknowledges the support of the NNSF Grant No.12275116,the NSF Grant No.2021J02051,and the startup fund Grant No.MJY21035For Aleksey A.Kudreyko,this work was supported by the Bashkir StateMedicalUniversity StrategicAcademic Leadership Program(PRIORITY-2030)(analytics).
文摘Molecular dynamics(MD)is a powerful method widely used in materials science and solid-state physics.The accuracy of MD simulations depends on the quality of the interatomic potentials.In this work,a special class of exact solutions to the equations of motion of atoms in a body-centered cubic(bcc)lattice is analyzed.These solutions take the form of delocalized nonlinear vibrational modes(DNVMs)and can serve as an excellent test of the accuracy of the interatomic potentials used in MD modeling for bcc crystals.The accuracy of the potentials can be checked by comparing the frequency response of DNVMs calculated using this or that interatomic potential with that calculated using the more accurate ab initio approach.DNVMs can also be used to train new,more accurate machine learning potentials for bcc metals.To address the above issues,it is important to analyze the properties of DNVMs,which is the main goal of this work.Considering only the point symmetry groups of the bcc lattice,34 DNVMs are found.Since interatomic potentials are not used in finding DNVMs,they are exact solutions for any type of potential.Here,the simplest interatomic potentials with cubic anharmonicity are used to simplify the analysis and to obtain some analytical results.For example,the dispersion relations for small-amplitude phonon modes are derived,taking into account interactions between up to the fourth nearest neighbor.The frequency response of the DNVMs is calculated numerically,and for some DNVMs examples of analytical analysis are given.The energy stored by the interatomic bonds of different lengths is calculated,which is important for testing interatomic potentials.The pros and cons of using DNVMs to test and improve interatomic potentials for metals are discussed.Since DNVMs are the natural vibrational modes of bcc crystals,any reliable interatomic potential must reproduce their properties with reasonable accuracy.
基金Project supported by the Climbing Program of Foundamental Research of China
文摘A double-well potential model is established to explain the dielectric anomaly of ferroelectrics. The dielectric constant consists of two parts. One part is independent of the long-range correlation, following 1/T law. The other part originates from the long-range correlation, and can be described by the correlation length well. The deviation from Curie-Weiss law in a small size sample originates from the decrease of the long-range correlation.
