Journal ArticleDOI
Full potential calculation of structural, electronic and elastic properties of alkaline earth oxides MgO, CaO and SrO
TLDR
A theoretical study of structural and electronic properties of MgO, CaO and SrO using the full-potential linearized augmented plane wave method was presented in this paper, where the local density approximation was used for exchange-correlation potentials.Abstract:
A theoretical study of structural and electronic properties of MgO, CaO and SrO is presented using the full-potential linearized augmented plane wave method. In this approach, the local density approximation was used for exchange-correlation potentials. Results are given for lattice constant, bulk modulus and its pressure derivative in both NaCl–(B1) and CsCl–(B2) structures. Band structure, density of states and band gap-pressure coefficients in NaCl–(B1) phase are also given. The results are compared with previous calculations and with experimental measurements.read more
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UV-VIS-NIR spectroscopy and microscopy of heterogeneous catalysts
TL;DR: This critical review article discusses the characterization of heterogeneous catalysts by UV-VIS-NIR spectroscopy and microscopy with special emphasis on transition metal ion containing catalysts.
Journal ArticleDOI
Mercury Species and SO2 Adsorption on CaO(100)
Erdem Sasmaz,Jennifer Wilcox +1 more
TL;DR: In this article, first principles-based quantum tools based upon Density Functional Theory were used to investigate the binding mechanism of Hg species and SO2 on CaO(100) surfaces for parallel and perpendicular orientations.
Journal ArticleDOI
Structural, electronic, elastic and high-pressure properties of some alkaline-earth chalcogenides: An ab initio study
TL;DR: In this article, the fullpotential linearized augmented plane wave method (FP-LAPW) within the generalized gradient approximation (GGA) was used to calculate the electronic band structures and the total energies of BaS, CaSe and CaTe in NaCl and CsCl-type structures.
Journal ArticleDOI
Molecular dynamics study on the mechanical properties of Portland cement clinker phases
Davoud Tavakoli,Amir Tarighat +1 more
TL;DR: In this paper, the authors tried to estimate the mechanical properties of cement clinker phases by atomistic simulation and via molecular dynamics method, and the results revealed that using molecular dynamic method was suitable in estimating mechanical properties.
Journal ArticleDOI
Full-potential calculations of structural, elastic and electronic properties of MgAl2O4 and ZnAl2O4 compounds
TL;DR: In this article, structural, elastic and electronic properties of spinel MgAl2O4 and ZnAl 2O4 oxides were analyzed using the full-potential linear augmented plane wave (FP-LAPW) method as implemented in the WIEN97 code.
References
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Special points for brillouin-zone integrations
Hendrik J. Monkhorst,J.D. Pack +1 more
TL;DR: In this article, a method for generating sets of special points in the Brillouin zone which provides an efficient means of integrating periodic functions of the wave vector is given, where the integration can be over the entire zone or over specified portions thereof.
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Accurate and simple analytic representation of the electron-gas correlation energy
John P. Perdew,Yue Wang +1 more
TL;DR: A simple analytic representation of the correlation energy for a uniform electron gas, as a function of density parameter and relative spin polarization \ensuremath{\zeta}, which confirms the practical accuracy of the VWN and PZ representations and eliminates some minor problems.
Journal ArticleDOI
The Compressibility of Media under Extreme Pressures
TL;DR: The mating of Brazilian and Guatemalan flies is, therefore, selective rather than random; however, the particular type of selectivity here observed does not constitute a barrier to gene exchange.
BookDOI
High-pressure research in geophysics
俊一 秋本,Murli H. Manghnani,日本学術振興会 +2 more
TL;DR: In this paper, a triple-stage high-pressure system using sintered diamond anvils was used for high pressure X-ray diffraction in high temperature and high pressure conditions.
Journal ArticleDOI
Quasi‐hydrostatic compression of magnesium oxide to 52 GPa: Implications for the pressure‐volume‐temperature equation of state
TL;DR: In this paper, the volume dependence of the Gruneisen parameter was analyzed for room temperature static compression of periclase in a diamond anvil cell with methanol-ethanol or helium as a pressure-transmitting medium.