2007
DOI: 10.1103/physrevb.76.195127
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Bonding mechanism in the nitridesTi2AlNand TiN: An experimental and theoretical investigation

Abstract: The electronic structure of nanolaminate Ti 2 AlN and TiN thin films has been investigated by bulk-sensitive soft x-ray emission spectroscopy. The measured Ti L 2,3 , N K, Al L 1 , and Al L 2,3 emission spectra are compared with calculated spectra using ab initio density-functional theory including dipole transition-matrix elements. Three different types of bond regions are identified; a relatively weak Ti 3d-Al 3p bonding between −1 and −2 eV below the Fermi level, and Ti 3d-N 2p and Ti 3d-N 2s bondings which… Show more

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Cited by 71 publications
(58 citation statements)
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References 46 publications
(85 reference statements)
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“…For the Ti L 2,3 SXE spectra of nc-TiC/a-C, the main L 3 peak observed at −2.1 eV is due to Ti 3d-C 2p hybridization while the weak shoulder at −10 eV is due to Ti 3d-C 2s hybridization. 34,35 The small L 2 emission line is found at +5.2 eV for Ti metal and +4.1 eV for the nc-TiC/a-C relative to the E F of the 2p 3/2 component. The low-energy shift ͑−1.1 eV͒ and the increased broadening of the L 3 and L 2 peaks for decreasing grain size are an indication of stronger Ti 3d-C 2p interaction and bonding than for the more well-defined Ti 3d-Ti 3d hybridization region in Ti metal.…”
Section: Ti L 23 X-ray Emissionmentioning
confidence: 99%
“…For the Ti L 2,3 SXE spectra of nc-TiC/a-C, the main L 3 peak observed at −2.1 eV is due to Ti 3d-C 2p hybridization while the weak shoulder at −10 eV is due to Ti 3d-C 2s hybridization. 34,35 The small L 2 emission line is found at +5.2 eV for Ti metal and +4.1 eV for the nc-TiC/a-C relative to the E F of the 2p 3/2 component. The low-energy shift ͑−1.1 eV͒ and the increased broadening of the L 3 and L 2 peaks for decreasing grain size are an indication of stronger Ti 3d-C 2p interaction and bonding than for the more well-defined Ti 3d-Ti 3d hybridization region in Ti metal.…”
Section: Ti L 23 X-ray Emissionmentioning
confidence: 99%
“…Ti 2 AlN has also been synthesized using reactive sputtering in N 2 from Ti and Al elemental targets [129,146,147,148]. These publications contain the explanation for why relatively little work has been devoted to reactive sputter deposition of MAX phases, and why sputter-deposition of MAX nitrides is much less explored than the carbides: the process window (with respect to N 2 partial pressure) for deposition of single-phase Ti 2 AlN is extremely narrow [129,145].…”
Section: Reactive Sputteringmentioning
confidence: 99%
“…[1][2][3][4][5][6] Also, the electronic properties of these materials have been studied both theoretically and experimentally. [4][5][6][7][8][9] For MAX-phases in thin film form, the processing and physical properties have been recently reviewed. 10 Because the MAX-phases crystallize in a hexagonal structure the anisotropy of its conductivity is of great interest but it has been difficult to experimentally resolve this issue.…”
Section: Introductionmentioning
confidence: 99%