43 citations · 358 across the 26 of their papers we have counts for
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Effect of Hydration and Ammonization on the Thermal Expansion Behaviour of ZrW2O8: Ab-initio Lattice Dynamical Perspective
M. K. Gupta, R. Mittal, Baltej Singh +1
The hydration and ammonization of ZrW2O8 is known to lead to positive and negative thermal expansion behaviour respectively. We report ab-initio calculations to understand this ano…
Density Functional Studies Reveal Anomalous Lattice Behavior in Metal Cyanide, AgC8N5
Baltej Singh, Mayanak K. Gupta, Ranjan Mittal +1
We have investigated anomalous lattice behavior of metal organic framework compound AgC8N5on application of pressure and temperature using ab-initio density functional theory calcu…
Phonons, Phase Transitions and Thermal Expansion in LiAlO2: An ab-initio Density Functional Study
Baltej Singh, M. K. Gupta, R. Mittal +1
We have used ab-initio density functional theory technique to understand the phase transitions and structural changes in various high temperature/pressure phases of LiAlO2. The ele…
Negative Thermal Expansion Behaviour in MZrF6 (M=Ca, Mg, Sr): Ab-initio Lattice Dynamical Studies
M. K. Gupta, Baltej Singh, R. Mittal +1
The thermal expansion behavior of metal fluorides can be tuned by choosing appropriate metal cation. We present ab-initio lattice dynamical studies on the metal fluorides (CaZrF6,…
Phonons and Anomalous Thermal Expansion Behaviour of H2O and D2O ice Ih
M. K. Gupta, R. Mittal, Baltej Singh +4
In order to identify and quantitatively analyze the anharmonicity of phonons relevant to the anomalous thermal expansion in the Ih phase of ice, we performed neutron inelastic scat…
Ab-initio Molecular Dynamics study of 1-D Superionic Conduction and Phase Transition in \b{beta}- Eucryptite
Baltej Singh, Mayanak K. Gupta, Ranjan Mittal +1
- Eucryptite (LiAlSiO4) is a potential electrolyte for Li- ion battery due to its high Li- ion conductivity and very small volume thermal expansion coefficient. We have performe…