Browsing by Subject "Ab initio"
Now showing items 1-5 of 5
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Ab initio molecular dynamics study of pressure-induced phase transformation in KCl
(ELSEVIER SCIENCE BV, 2010)We carry out an ab initio constant pressure molecular dynamics technique to study the pressure-induced phase transition in KCl. A phase transformation from the rocksalt structure to the CsCl type structure is successfully ... -
Ab-initio study of the structural, electronic, elastic and vibrational properties of HfX (X = Rh, Ru and Tc)
(TAYLOR & FRANCIS LTD, 2017)The structural, elastic, electronic and phonon properties of HfX (X = Rh, Ru and Tc) in the caesium-chloride phase have been investigated using the density functional theory within the generalized gradient approximation. ... -
Investigations of structural, electronic, mechanical and lattice dynamic properties of TiRu3 and TiOs3 compounds
(ELSEVIER SCIENCE BV, 2019)Ab initio calculations of structural, electronic, elastic, and phonon properties of TiRu3 and TiOs3 compounds have been studied using the density functional theory (DFT) within the generalized gradient approximation (GGA). ... -
Pressure-induced phase transformation of BaS: An ab initio constant pressure study
(ELSEVIER SCIENCE BV, 2010)We present an ab initio molecular dynamics study of pressure-induced structural phase transition in BaS. We successfully observe the NaCl-to-CsCl phase transformation through the simulations. We also determine the ... -
Pressure-induced phase transitions and structural properties of CoF2: An ab-initio molecular dynamics study
(PERGAMON-ELSEVIER SCIENCE LTD, 2016)The crystal structure of CoF2 was studied theoretically using first-principles density functional theory (DFT) methods within the generalized gradient approximation (GGA) and local density approximation (LDA) under rapid ...
