Nonlocal Pseudopotential and Paired Interionic Interaction in Metallic Helium

In this paper, we develop a theoretical model for quantitative analysis of temperature-dependent heat capacity calculation of the magnetoresistance compounds RMnO 3 ( R = La , Nd ). The results on heat capacity obtained by us are in good agreement with the measured values. An effective interionic interaction potential (EIoIP) with the long-range Coulomb, van der Waals (vdW) interaction and short-range repulsive interaction up to second neighbor ions within the Hafemeister and Flygare approach was formulated to estimate the Debye and Einstein temperature and was found to be consistent with the available experimental data. In addition, the properties studied are the cohesive energy, molecular force constant, Restrahlen frequency and Gruneisen parameter. After characterizing thermal properties, a systematic investigation of elastic behavior has been undertaken and it has been found that the elastic moduli are decreasing continuously with increasing temperature.

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Non-local screening effects in the long-range interionic interaction in a polar solvent

Journal of the Chemical Society Faraday Transactions 2 Molecular and Chemical Physics ◽

10.1039/f29827800217 ◽

1982 ◽

Vol 78 (2) ◽

pp. 217 ◽

Cited By ~ 28

Author(s):

Aleksei A. Kornyshev ◽

Mikhail A. Vorotyntsev ◽

Henning Nielsen ◽

Jens Ulstrup

Keyword(s):

Long Range ◽

Polar Solvent ◽

Interionic Interaction ◽

Non Local

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PRESSURE INDUCED PHASE TRANSITION (B3–B1) AND ELASTIC PROPERTIES OF II–VI ZnSe SEMICONDUCTORS

International Journal of Modern Physics B ◽

10.1142/s0217979212500774 ◽

2012 ◽

Vol 26 (14) ◽

pp. 1250077

Author(s):

DINESH VARSHNEY

Keyword(s):

Phase Transition ◽

Nearest Neighbor ◽

Electron Shell ◽

Phenomenological Approach ◽

Interionic Interaction ◽

Transition Pressure ◽

Phase Transition Pressure ◽

Reported Data ◽

Three Body ◽

Vdw Interaction

We evolve an effective interionic interaction potential (EIoIP) to investigate the pressure induced phase transitions from Zinc blende (B3) to Rocksalt (B1) structure in ZnSe semiconductor. The developed potential consists of the long-range Coulomb and three-body interactions (TBI) and the Hafemeister and Flygare type short-range (SR) overlap repulsion extended upto the second neighbor ions and the van der Waals (vdW) interaction. The three-body interactions arise from the electron-shell deformation when the nearest-neighbor ions overlap and has been employed for detailed studies of pressure-induced phase-transition behavior of ZnSe semiconductors. Our calculated value of the phase transition pressure (Pt) is higher and the magnitude of the discontinuity in volume at the transition pressure is consistent with reported data. The variation of second-order elastic constants with pressure resembles that observed in some binary semiconductors. It is inferred that the vdW interaction is effective in obtaining the Debye temperature, Gruneisen parameter, thermal expansion coefficient and compressibility. It is argued that the model with TBI (model II) has yielded somewhat more realistic predictions of the phase-transition and high-pressure behavior as compared to usual two-body potentials (model I) based on phenomenological approach.

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Influence of interionic interaction on the IR spectra of salts of cyanuric and monothiocyanuric acids

Journal of Applied Spectroscopy ◽

10.1007/bf00612361 ◽

1974 ◽

Vol 21 (4) ◽

pp. 1361-1364

Author(s):

M. V. Rozhnova ◽

A. I. Finkel'shtein ◽

B. Ya. Shtenberg

Keyword(s):

Ir Spectra ◽

Interionic Interaction

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Tuning interionic interaction for highly selective in vivo analysis

Chemical Society Reviews ◽

10.1039/c5cs00082c ◽

2015 ◽

Vol 44 (17) ◽

pp. 5959-5968 ◽

Cited By ~ 24

Author(s):

Ping Yu ◽

Xiulan He ◽

Lanqun Mao

Keyword(s):

Recent Progress ◽

Weak Interactions ◽

Electrostatic Attraction ◽

Interionic Interaction ◽

Charged Species ◽

In Vivo Analysis ◽

Oppositely Charged

The interionic interaction demonstrated here refers to the interaction between ions and their counterparts, which is not only composed of electrostatic attraction between oppositely charged species but also other kinds of weak interactions. This review focuses on the recent progress in the tuning of interionic interaction to improve the selectivity of biosensors for in vivo analysis.

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Influence of interionic interaction on the vibrational spectra of salts

Journal of Applied Spectroscopy ◽

10.1007/bf00617368 ◽

1975 ◽

Vol 22 (6) ◽

pp. 864-866

Author(s):

A. I. Finkel'shtein

Keyword(s):

Vibrational Spectra ◽

Interionic Interaction

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Cation and anion substitution effects on the ultrafast dynamics of interionic interaction in imidazolium based ionic liquids

Science China Chemistry ◽

10.1007/s11426-011-4334-7 ◽

2011 ◽

Vol 54 (9) ◽

pp. 1491-1497 ◽

Cited By ~ 4

Author(s):

Rong Lu ◽

Wei Wang ◽

AnChi Yu

Keyword(s):

Ionic Liquids ◽

Substitution Effects ◽

Ultrafast Dynamics ◽

Interionic Interaction ◽

Anion Substitution

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Theoretical Analysis of the Structural Phase Transformation and Elastic Properties in the ZrN under High Pressure

Journal of Metastable and Nanocrystalline Materials ◽

10.4028/www.scientific.net/jmnm.28.101 ◽

2016 ◽

Vol 28 ◽

pp. 101-107

Author(s):

Arvind Jain ◽

Shubhangi Soni ◽

Sanjay Shah ◽

Netram Kaurav

Keyword(s):

Phase Transition ◽

Elastic Properties ◽

Structural Phase Transition ◽

Structural Phase ◽

Repulsive Interaction ◽

Structural Phase Transformation ◽

Interionic Interaction ◽

Cscl Structure ◽

Gibb’S Free Energy ◽

Vdw Interaction

We report a phenomenological model based calculation of pressure-induced structural phase transition and elastic properties of ZrN compound. Gibb’s free energy is obtained as a function of pressure by applying an effective interionic interaction potential, which includes the long range Coulomb, van der Waals (vdW) interaction and the short-range repulsive interaction upto second-neighbor ions within the Hafemeister and Flygare approach. From the present study, we predict a structural phase transition from NaCl structure (B1) to the CsCl structure (B2). The variations of elastic constants with pressure follow a systematic trend identical to that observed in others compounds of NaCl type structure family.

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