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Roohforouzi, Ali, Mirabbaszadehii, Kavoos. (1389). Calculation for Energy of (111) Surfaces of Palladium in Tight Binding Model. نشریه مهندسی عمران امیرکبیر, 42(1), 1-4. doi: 10.22060/miscj.2010.179
Ali Roohforouzi; Kavoos Mirabbaszadehii. "Calculation for Energy of (111) Surfaces of Palladium in Tight Binding Model". نشریه مهندسی عمران امیرکبیر, 42, 1, 1389, 1-4. doi: 10.22060/miscj.2010.179
Roohforouzi, Ali, Mirabbaszadehii, Kavoos. (1389). 'Calculation for Energy of (111) Surfaces of Palladium in Tight Binding Model', نشریه مهندسی عمران امیرکبیر, 42(1), pp. 1-4. doi: 10.22060/miscj.2010.179
Roohforouzi, Ali, Mirabbaszadehii, Kavoos. Calculation for Energy of (111) Surfaces of Palladium in Tight Binding Model. نشریه مهندسی عمران امیرکبیر, 1389; 42(1): 1-4. doi: 10.22060/miscj.2010.179

Calculation for Energy of (111) Surfaces of Palladium in Tight Binding Model

AUT Journal of Modeling and Simulation
مقاله 1، دوره 42، شماره 1، تابستان 2010، صفحه 1-4  XML اصل مقاله (203 K)
نوع مقاله: Research Paper
شناسه دیجیتال (DOI): 10.22060/miscj.2010.179
نویسندگان
Ali Roohforouzi؛ Kavoos Mirabbaszadehii
چکیده
In this work calculation of energetics of transition metal surfaces is presented. The tight-binding model is employed in order to calculate the energetics. The tight-binding basis set is limited to d orbitals which are valid for elements at the end of transition metals series. In our analysis we concentrated on electronic effects at temperature T=0 K, this means that no entropic term will be presented and since we study unrelaxed structures, no elastic deformation contribution will be present either. Density of states is calculated for atoms at the surface and in the bulk for palladium by using the recursion method, when the potential includes only first and second nearest neighbor interactions. The surface energy of fcc (111) surfaces of Pd is also calculated.
کلیدواژه ها
Local Density of States؛ Tight binding Model؛ Surface energy؛ Recursion Method
عنوان مقاله [English]
Local Density of States؛ Tight binding Model؛ Surface Energy؛ Recursion Method
نویسندگان [English]
چکیده [English]
In this work calculation of energetics of transition metal surfaces is presented. The tight-binding model is employed in order to calculate the energetics. The tight-binding basis set is limited to d orbitals which are valid for elements at the end of transition metals series. In our analysis we concentrated on electronic effects at temperature T=0 K, this means that no entropic term will be presented and since we study unrelaxed structures, no elastic deformation contribution will be present either. Density of states is calculated for atoms at the surface and in the bulk for palladium by using the recursion method, when the potential includes only first and second nearest neighbor interactions. The surface energy of fcc (111) surfaces of Pd is also calculated.
کلیدواژه ها [English]
Local Density of States, Tight binding Model, Surface energy, Recursion Method
مراجع

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