Using First-Principles Calculation Packages
نویسندگان
چکیده
منابع مشابه
First-Principles Calculation of Transport Coefficients
We demonstrate the practical feasibility of calculating transport coefficients such as the viscosity of liquids completely from first principles using the Green-Kubo relations. Results presented for liquid aluminum are shown to have a statistical error of only ca. 5%. The importance of such calculations is illustrated by results for a liquid iron-sulfur alloy under Earth’s core conditions, whic...
متن کاملFirst-principles calculation of local atomic polarizabilities.
Common methods of determining atomic polarizabilities suffer from the inclusion of nonlocal effects such as charge polarization. A new method is described for determining fully ab initio atomic polarizabilities based on calculating the response of atomic multipoles to the local electrostatic potential. The localized atomic polarizabilities are then used to calculate induction energies that are ...
متن کاملFirst-principles calculation of capacitance including interfacial effects
Bora Lee, Choong-Ki Lee, Seungwu Han, Jaichan Lee, and Cheol Seong Hwang Department of Physics, Ewha Womans University, Seoul 120-750, Republic of Korea School of Materials Science & Engineering, SungKyunKwan University, Suwon 440-746, Republic of Korea School of Materials Science and Engineering, and Inter-University Semiconductor Research Center, Seoul National University, Seoul 151-742, Repu...
متن کاملFirst-Principles Calculation of He–H Interaction in c-Si
We used the density functional theory and ab initio pseudopotentials to investigate He–H interaction in crystalline silicon. It was shown that both hydrogen and helium stimulate the formation of vacancy complexes. The presence of hydrogen decreases the vacancy and divacancy formation energies by about 2 eV. The presence of one or two helium atoms reduces the divacancy formation energy by 0.3 an...
متن کاملFirst principles calculation of the interdiffusion coefficient in binary alloys.
The atomic mechanisms of diffusion in alloys are complex due to the variations of migration energies with environment and the correlations induced by short-range order between the different components. We present a first-principles approach for calculating vacancy-mediated diffusion coefficients in crystalline binary alloys and apply it to obtain the interdiffusion coefficient of Al(1-x)Lix. Th...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Hyomen Kagaku
سال: 2007
ISSN: 0388-5321,1881-4743
DOI: 10.1380/jsssj.28.160