نتایج جستجو برای: ab initio calculation

تعداد نتایج: 143349  

Journal: :Revista Mexicana De Fisica 2021

In this theoretical study, we presents for the first time, to best of our knowledge, structural, electronic and elastic properties perovskite Sr0.5Be0.5TiO3 type structure (Tetragonal), P4/mmm, space group, 123.using full potential linearized augmented plane wave (FP-LAPW) method on basis density functional theory (DFT) integrated in Wien2k code . The generalized gradient approximation (GGA-PBE...

Journal: :Cognizance journal 2023

Silicon is one of the most famous elements in semiconductor technology, which used solar cells, IC, diodes, transistors etc. has different crystals and amorphous structures, while electronic structures crystalline are calculated, with experimental computational methods. These crystallines made from same element but have properties. As Fd3m Fm3m similar Si crystal structure, In this work, we cal...

Journal: :e-Journal of Surface Science and Nanotechnology 2007

2015
Kwang S. Kim Byung Jin Mhin U‐Sung Choi

Articles you may be interested in Ab initio molecular dynamics study of water at constant pressure using converged basis sets and empirical dispersion corrections Interaction optimized basis sets for correlated ab initio calculations on the water dimer Ab initio calculation of the interaction potential for the krypton dimer: The use of bond function basis sets Efficient elimination of basis set...

Journal: :The Journal of chemical physics 2004
Y Kim H Meyer M H Alexander

The collision dynamics of the NO+Ne system is investigated in a molecular beam scattering experiment at a collision energy of 1055 cm(-1). Employing resonance enhanced multiphoton ionization of NO, we measured state-resolved integral and differential cross sections for the excitation to various levels of both spin-orbit manifolds. The dependence of the scattered intensity on the laser polarizat...

2012
Michael H. Palmer

für Naturforschung in cooperation with the Max Planck Society for the Advancement of Science under a Creative Commons Attribution 4.0 International License. Dieses Werk wurde im Jahr 2013 vom Verlag Zeitschrift für Naturforschung in Zusammenarbeit mit der Max-Planck-Gesellschaft zur Förderung der Wissenschaften e.V. digitalisiert und unter folgender Lizenz veröffentlicht: Creative Commons Namen...

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