Papers by Keyword: Formation Energy

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Authors: Emmanuel Igumbor, Ezekiel Omotoso, Walter Ernst Meyer
Abstract: We present results of defect formation energies and charge state thermodynamic transition levels of Mg and Te interstitials in MgTe wurzite structure. We use the generalized gradient approximation and local density approximation functionals in the framework of density functional theory for all calculations. The formation energies of the Mg and Te interstitials in MgTe for both the tetrahedral and hexagonal configurations were obtained. The Mg and Te interstitials in MgTe depending on the functional, introduced transition state levels that are either donor or acceptor within the band gap of the MgTe. The Te interstitial exhibit charge states controlled metastability, negative-U and DX centre properties. The Mg interstitial acts as deep or shallow donor and there is no evidence of acceptor levels found for the Mg interstitial.
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Authors: Akihito Taguchi, Hiroyuki Kageshima
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Authors: F. Sahtout Karoui, A. Karoui, George A. Rozgonyi, M. Hourai, Koji Sueoka
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Authors: Ying Chen, Misako Iwasawa, Yasunori Kaneta, Toshiharu Ohnuma, Hua Yun Geng, Motoyasu Kinoshita
Abstract: To clarify the origin of a characteristic fine grain structure formed under the high burn-up of the nuclear fuel, the comprehensive first-principles calculations for UO2 containing various types of point defect have been performed by the PAW-GGA+U with lattice relaxation for supercells containing 1, 2 and 8 unit cells of UO2. The electronic structure, the atomic displacement and the defect formation energies of defective systems are obtained, and the effects of supercell size on these properties are discussed. Based on this relatively high precise self-consistent formation energies dataset, thermodynamic properties of various types of point defects in UO2 are further investigated in the framework of the point defects model.
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Authors: Dong Wang, Jian Chun Cao, Xiao Long Zhou, Dong Wei Zhao, Lei Deng
Abstract: The binding energies, formation energies and DOS (density of state) of several carbides(Fe3C, Fe2C, Fe5C2, NbC) in Nb micro-alloyed steels are investigated using the first-principle pseudo potential plane-wave method. The results show that the structure type with the strongest alloying ability and the highest structure stability is NbC with fcc structure. After compared the DOS of these different structure types, the results show that the discrepancy in structural stability of carbides can be attributed to the difference in the bonding electron numbers at Feimi level. The less the valence electrons at Feimi level are, the better the structural stability of carbides. Therefore, the theory predicts that the existence form of Nb in medium and high carbon steels are the same as low carbon steels. Nb is still the effective alloying element in medium and high carbon steels.
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Authors: Ai Qing Wu, Qing Gong Song, Li Yang
Abstract: The stability and electronic structures of Al or/and P doped single-walled SiC nanotubes (SWSiCNTs) are investigated by the first-principles theory. It is found that the ones with P atom located at Si site are most energetically favorable both for armchair and zigzag SWSiCNTs, which means that P atom is prone to substitute Si atom. In the same time, we found that the formation energy of Al substituting Si atom is lower than that of Al substituting C atom. The energetic disadvantages of P or Al atom located at C site in SWSiCNTs may be due to the obviously structural distortion in view of that the Al and P atoms are much bigger than C atom. The SWSiCNTs can be routinely modified ranging from p-type semiconductor to n-type by Al and P substitution doping. These results are expected to give valuable information in building nanoscale electronic devices.
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Authors: Qing Gong Song, Li Wei Liu, Yan Bo Wang, Hui Zhao, Hui Yu Yan, Yi Fei Chen
Abstract: The geometry optimization, formation energy, Mulliken populations, and density of states of YAP (YAlO3) crystal are studied by using first-principles method based on density functional theory. The optimal lattice parameters of YAP crystal are in good accordance with experimental results reported. The calculated formation energy (-3.73eV) indicates the excellent structural stability of YAP crystal. The obtained Mulliken charge populations of O, Al and Y atoms and their deviations from the formal ones, as well as overlap populations show YAP crystal is a mixed bond material with stronger ionic and weaker covalent bonds, which is attributed to the hybridization of atomic orbitals. The comprehensive effect of various interactions in the system makes YAP crystal more stable.
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Authors: Hiroyuki Hatanaka, Yoshinori Hayafuji
Abstract: One of promising candidates as dopants for forming ultra-shallow and high conductive source/drain in future silicon devices has been proposed to be dimer or trimer co-dopants containing pairs or trios of different impurity elements. Making choice of a combination of the impurity elements with a small ionization energy is essential for the appropriate dimers and trimers. In this work we calculated total energies of silicon with substitutional or ineterstitial impurity elements and derived formation energies for the substitutional and interstitial impurity elements for the atomic number 1 to 83 with the exception of inert gas and lanthanum series elements. We present here the periodic table with the formation energies of the substitutional and interstitial impurity elements for determining the most stable site of the impurity elements in Si lattice. We can use this table as a database for calculating ionization energies of the impurity element.
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Authors: Hiroyuki Hatanaka, Yoshinori Hayafuji
Abstract: One of promising candidates as dopants for forming ultra-shallow and high conductive source/drain in future silicon devices has been proposed to be dimer or trimer co-dopants containing pairs or trios of different impurity elements. Making choice of a combination of the impurity elements with a small ionization energy is essential for the appropriate dimers and trimers. In this work we calculated total energies of silicon with substitutional or ineterstitial impurity elements and derived formation energies for the substitutional and interstitial impurity elements for the atomic number 1 to 83 with the exception of inert gas and lanthanum series elements. We present here the periodic table with the formation energies of the substitutional and interstitial impurity elements for determining the most stable site of the impurity elements in Si lattice. We can use this table as a database for calculating ionization energies of the impurity element.
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Authors: Zhen Wei Shao, Zi Wei Xu, Xiu Yun Zhang, Gui Wu Liu, Hao Hua Li, Guan Jun Qiao
Abstract: With the extended applications of hexagonal silicon carbide (h-SiC) in the various fields, particularly in the application of the electronic devices, more and more attentions have been focused on the micro structures as well as their physical properties of h-SiC surface. In this study, we have performed the first principal calculations to compare the formation energies of four typical defects (Vc, Vsi, CI and SiI) on the 4H-SiC (0001) surface as well as in the interior layers. Due to the surface reconstruction and the reduced lattice constrain, the optimized structures of the defects on/near the 4H-SiC (0001) surface are quite different from the ones in the deeper layers. The distinguished formation energies as function of chemical potential indicate that we may control the defects concentrations in different layers by tuning the environmental conditions. This theoretical work provides a significant understanding to the formation mechanism of the point defects on the 4H-SiC surface, and paves a way to the modification of the SiC surface via electron irradiation or ion implantation with micro-defects introduced.
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