43 citations · 157 across the 14 of their papers we have counts for
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cond-mat.mtrl-sci2018★ 4 cited
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…
cond-mat.mtrl-sci2018★ 11 cited
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…
cond-mat.mtrl-sci2018★ 43 cited
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,…