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A first principles study of cubic IrO2 polymorph
(Springer Nature, 2007)
We have studied structural, thermodynamic, elastic, and electronic properties of cubic IrO2 polymorph via ab initio calculations within the LDA and GGA approximations. Basic physical properties, such as lattice constant, ...
Ab initio calculations of the elastic, electronic, optical, and vibrational properties of PdGa compound under pressure
(IOP PUBLISHING LTD, 2012)
The structural, elastic, electronic, optical, and vibrational properties of cubic PdGa compound are investigated using the norm-conserving pseudopotentials within the local density approximation (LDA) in the framework of ...
Ab initio study on hypothetical silver nitride
(2008)
We perform the ab initio calculations based on norm-conserving pseudopotentials and density functional theory to investigate the structural, elastic, and thermodynamical properties for silver nitride (AgN) compound that ...
Ab-initio calculations on half-Heusler NiXSn (X = Zr, Hf) compounds: electronic and optical properties under pressure
(INDIAN ASSOC CULTIVATION SCIENCE, 2017)
In this study, we have investigated the electronic and optical properties of half-Heusler NiXSn (X = Zr, Hf) compounds under pressure by means of first principles calculations. The generalized gradient approximation is ...
Ab initio study of PrAg intermetallic compound
(ELSEVIER SCIENCE BV, 2011)
In this work, a first-principles study on PrAg compound using the density functional theory implemented in the projector-augmented wave (PAW) method in the CsCl (B2) crystal structure has been performed. Based on the ...
First principles LDA+U and GGA+U study of HfO2: Dependence on the effective U parameter
(Gazi University Eti Mahallesi, 2014)
We have performed first-principles calculations of the structural, electronic, mechanical, and vibrational properties of HfO2 based on the density functional theory with Local Density Approximation (LDA), Generalized ...
A new d 2 /d o type tetragonal thermoelectric material hfsisb, a half–heusler compound: A fp–lapw method
(Institute of Thermoelectricity, 2017)
We have studied the electronic and thermoelectric properties of HfSiSb using first principle Density Functional Theory (DFT) within a Full Potential Linearized Augmented Plane Wave method (FP–LAPW). The electronic structure ...
Ab initio study of structural, elastic and vibrational properties of praseodymium chalcogenides
(Elsevier Science Bv, 2011)
The plane-wave pseudopotential approach to the density-functional theory within the GGA approximation implemented in Vienna Ab-initio Simulation Package (VASP) code have been used to calculate structural, elastic and lattice ...
Ab initio investigations of the strontium gallium nitride ternaries Sr3GaN3 and Sr6GaN5: promising materials for optoelectronic
(IOP PUBLISHING LTD, 2013)
Sr3GaN3 and Sr6GaN5 could be promising potential materials for applications in the microelectronics, optoelectronics and coating materials areas of research. We studied in detail their structural, elastic, electronic, ...
Ab initio calculation of the structural, elastic, electronic, and linear optical properties of ZrPtSi and TiPtSi ternary compounds
(Elsevier Science Bv, 2012)
The structural, elastic, electronic, and optical properties of orthorhombic ZrPtSi and TiPtSi ternary compounds are investigated using the norm-conserving pseudopotentials within the generalized gradient approximation (GGA) ...
