Density functional theory analysis of hexagonal close-packed elemental metal photocathodes
نویسندگان
چکیده
منابع مشابه
A density functional theory analysis of trends in glycerol decomposition on close-packed transition metal surfaces.
We describe an accelerated density functional theory (DFT)-based computational strategy to determine trends in the decomposition of glycerol via elementary dehydrogenation, C-C, and C-O bond scission reactions on close-packed transition metal surfaces. Beginning with periodic DFT calculations on Pt(111), the thermochemistry of glycerol dehydrogenation on Pd(111), Rh(111), Cu(111) and Ni(111) is...
متن کاملThe Strength of Binary Junctions in Hexagonal Close-Packed Crystals
A comparative study of non-coplanar binary dislocation junctions in magnesium (Mg) and beryllium (Be) is presented to examine the effects of elastic properties and active Burgers vectors on junction formation and destruction in hexagonal close-packed (hcp) crystals via discrete dislocation dynamics simulations. Two junction configurations formed at intersecting prismatic ð01 10Þ=basal ð0001Þ pl...
متن کاملThermodynamics of hexagonal-close-packed iron under Earth’s core conditions
The free energy and other thermodynamic properties of hexagonal-close-packed iron are calculated by direct ab initio methods over a wide range of pressures and temperatures relevant to the Earth’s core. The ab initio calculations are based on density-functional theory in the generalized-gradient approximation, and are performed using the projector augmented wave approach. Thermal excitation of ...
متن کاملDislocation Dynamics Simulations of Junctions in Hexagonal Close-Packed Crystals
The formation and strength of dislocations in the hexagonal closed packed material beryllium are studied through dislocation junctions and the critical stress required to break them. Dislocation dynamics calculations (using the code ParaDiS) of junction maps are compared to an analytical line tension approximation in order to validate our model. Results show that the two models agree very well....
متن کاملBonding of hexagonal BN to transition metal surfaces: An ab initio density-functional theory study
Hexagonal h-BN/metal interfaces for different 3d, 4d, and 5d metals are studied in terms of ab initio density functional theory. The trends across the periodic table of the bonding of h-BN to the metal surfaces are discussed. We show that the binding energy between h-BN and the metal surface decreases with the filling of the d shell and is largest for 4d elements. For all studied metals the N a...
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: Physical Review Special Topics - Accelerators and Beams
سال: 2015
ISSN: 1098-4402
DOI: 10.1103/physrevstab.18.073401