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We report on density functional total energy calculations of the stepformation and interaction energies for vicinal TaC(001) surfaces. Ourcalculations show that double and triple-height steps are favored oversingle-height steps for a given vicinal orientation, which is in agreement withrecent experimental observations. We provide a description of steps in terms ofatomic displacements and charge localization and predict an experimentallyobservable rumpled structure of the step-edges, where the Ta atoms undergolarger displacements compared to the C atoms.Comment: 4 pages, 4 figure

Ab initiodensity functional studies of stepped TaC surfaces