Browsing by Subject "ab initio"
Now showing items 1-9 of 9
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First-principles investigation of LaGaO3 and LaInO3 lanthanum perovskite oxides
(TAYLOR & FRANCIS LTD, 2016)Among the class of ABO(3)-type perovskite oxides, LaMO3 (M=Ga and In) compounds are investigated in cubic (Pm-3m), tetragonal (P4mm), hexagonal (P-3m1), rhombohedral (R-3c) and orthorhombic (Pbnm) phases using generalised ... -
FT-IR, FT-Raman, ab initio and DFT structural and vibrational frequency analysis of 6-aminopenicillanic acid
(PERGAMON-ELSEVIER SCIENCE LTD, 2010)Quantum mechanical calculations of energies, geometries and vibrational wavenumbers of 6-aminopenicillanic acid were carried Out by using ab initio HF and density functional theory (DFT/B3LYP) methods with 6-311 G(d,p) ... -
High-pressure structural phase transitions, electronic propertie and intermediate states of CaSe
(CANADIAN SCIENCE PUBLISHING, NRC RESEARCH PRESS, 2019)In this study, ab initio calculations have been carried out to understand the effect of extreme external pressure on the crystal structure of CaSe. The crystal structure of CaSe, a calcium chalcogen, is studied using density ... -
I4/mmm phase of MgF2: An ab initio molecular dynamics study
(MAIK NAUKA/INTERPERIODICA/SPRINGER, 2015)A constant pressure ab initio technique is applied in order to study the structural response of magnesium fluoride (MgF2) under the hydrostatic pressure up to 800 GPa. The orthorhombic-to-tetragonal phase transformation ... -
The Investigation of Electronic, Elastic and Vibrational Properties of an Interlanthanide Perovskite: PrYbO3
(SPRINGER, 2017)The structural, mechanical, electronic and lattice dynamical properties of the PrYbO3 compound from the ABO(3)-type perovskite family have been investigated by performing the first-principles density functional theory ... -
Investigation of the structural and electronic properties of CdS under high pressure: an ab initio study
(CANADIAN SCIENCE PUBLISHING, NRC RESEARCH PRESS, 2018)An ab initio constant pressure study is carried out to explore the behaviour of cadmium sulfide (CdS) under high hydrostatic pressure. We have studied the structural properties of CdS using density functional theory (DFT) ... -
Structural, elastic, electronic, phonon and thermal properties of Ir3Ta and Rh3Ta alloys
(TAYLOR & FRANCIS LTD, 2015)We have studied the structural, elastic, electronic, phonon and thermodynamic properties of Ir3Ta and Rh3Ta alloys, using ab initio calculations. For the L1(2) phase, we report the calculated lattice constants, bulk modulus ... -
A study of structural phase transitions and optoelectronic properties of perovskite-type hydride MgFeH3: ab initio calculations
(IOP PUBLISHING LTD, 2019)In this study, the structural phase transition and optoelectronic properties of perovskite-hydride MgFeH3 under high pressure have been performed by ab initio calculations based on GGA-PBE functional. The phase transitions ... -
Theoretical calculations of high-pressure phases of NiF2: An ab initio constant-pressure study
(MAIK NAUKA/INTERPERIODICA/SPRINGER, 2016)We have studied the structural properties of the antiferromagnetic NiF2 tetragonal structure with P4(2)/mnm symmetry using density functional theory (DFT) under rapid hydrostatic pressure up to 400 GPa. For the exchange ...
