Journal ArticleDOI
Cu diffusion in single-crystal and polycrystalline TiN barrier layers: A high-resolution experimental study supported by first-principles calculations
Marlene Mühlbacher,Marlene Mühlbacher,Anton S. Bochkarev,Francisca Mendez-Martin,Bernhard Sartory,Livia Chitu,Maxim N. Popov,Peter Puschnig,Jürgen Spitaler,Hong Ding,Nina Schalk,Jun Lu,Lars Hultman,Christian Mitterer +13 more
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TLDR
In this article, single-crystal and poly-crystalline TiN/Cu stacks were prepared by unbalanced DC magnetron sputter deposition at a substrate temperature of 700°C and a pulsed bias potential of −100 V.Abstract:
Dense single-crystal and polycrystalline TiN/Cu stacks were prepared by unbalanced DC magnetron sputter deposition at a substrate temperature of 700 °C and a pulsed bias potential of −100 V. The microstructural variation was achieved by using two different substrate materials, MgO(001) and thermally oxidized Si(001), respectively. Subsequently, the stacks were subjected to isothermal annealing treatments at 900 °C for 1 h in high vacuum to induce the diffusion of Cu into the TiN. The performance of the TiN diffusion barrier layers was evaluated by cross-sectional transmission electron microscopy in combination with energy-dispersive X-ray spectrometry mapping and atom probe tomography. No Cu penetration was evident in the single-crystal stack up to annealing temperatures of 900 °C, due to the low density of line and planar defects in single-crystal TiN. However, at higher annealing temperatures when diffusion becomes more prominent, density-functional theory calculations predict a stoichiometry-dependent ...read more
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Inherent toughness and fracture mechanisms of refractory transition-metal nitrides via density-functional molecular dynamics
TL;DR: In this paper, the authors carried out density functional ab initio molecular dynamics (AIMD) simulations at room temperature to identify atomistic processes and associated changes in the electronic structure which control strength, plasticity, and fracture in V0.5 Mo 0.5 N, as well as reference B1 TiN subject to and tensile deformation.
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N and Ti adatom dynamics on stoichiometric polar TiN(111) surfaces
Davide Sangiovanni,Ferenc Tasnádi,Lars Hultman,Ivan Petrov,Ivan Petrov,Joseph E Greene,Joseph E Greene,Valeriu Chirita +7 more
TL;DR: In this article, the authors use molecular dynamics (MD) based on the modified embedded atom method (MEAM) to determine diffusion coefficients and migration pathways for Ti and N adatoms (Ti ad and n ad ) on TiN(111).
Journal ArticleDOI
Structure evolution in reactively sputtered molybdenum oxide thin films
Julia M. Pachlhofer,Christoph Jachs,Robert Franz,Enrico Franzke,Harald Köstenbauer,Jörg Winkler,Christian Mitterer +6 more
TL;DR: In this article, the structure and property relations of molybdenum oxide thin films with varying oxygen/argon gas flow ratio during deposition were investigated and the optical appearance changed from metallic to yellowish transparent with increasing oxygen content in the thin film, while the electrical properties varied from electrically conductive to insulating.
Journal ArticleDOI
Sol–gel synthesis and physical characterization of novel MgCrO4-MgCu2O3 layered films and MgCrO4-MgCu2O3/p-Si based photodiode
TL;DR: In this article, a photodiode based on MgCrO4-MgCu2O3/p-Si was assembled and electrically characterized in dark and illumination conditions.
Journal ArticleDOI
Perspectives on the Theory of Defects
TL;DR: In this article, the authors discuss the theoretical treatment of defects in metals starting from experimental findings and discuss the impact of improved theoretical techniques on the predictive power of defects and dislocations.
References
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Journal ArticleDOI
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Georg Kresse,Jürgen Furthmüller +1 more
TL;DR: An efficient scheme for calculating the Kohn-Sham ground state of metallic systems using pseudopotentials and a plane-wave basis set is presented and the application of Pulay's DIIS method to the iterative diagonalization of large matrices will be discussed.
Journal ArticleDOI
Projector augmented-wave method
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Journal ArticleDOI
Special points for brillouin-zone integrations
Hendrik J. Monkhorst,J.D. Pack +1 more
TL;DR: In this article, a method for generating sets of special points in the Brillouin zone which provides an efficient means of integrating periodic functions of the wave vector is given, where the integration can be over the entire zone or over specified portions thereof.
Journal ArticleDOI
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
Georg Kresse,Jürgen Furthmüller +1 more
TL;DR: A detailed description and comparison of algorithms for performing ab-initio quantum-mechanical calculations using pseudopotentials and a plane-wave basis set is presented in this article. But this is not a comparison of our algorithm with the one presented in this paper.
Journal ArticleDOI
Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces
John P. Perdew,Adrienn Ruzsinszky,Gábor I. Csonka,Oleg A. Vydrov,Gustavo E. Scuseria,Lucian A. Constantin,Xiaolan Zhou,Kieron Burke +7 more
TL;DR: A revised Perdew-Burke-Ernzerhof generalized gradient approximation is introduced that improves equilibrium properties of densely packed solids and their surfaces.