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@PHDTHESIS{vonAppen:59661,
      author       = {von Appen, Jörg},
      othercontributors = {Dronskowski, Richard},
      title        = {{Q}uantenchemische {U}ntersuchungen an {N}itriden der
                      {P}latingruppenmetalle},
      address      = {Aachen},
      publisher    = {Shaker},
      reportid     = {RWTH-CONV-121425},
      series       = {Berichte aus der Chemie},
      pages        = {V, 105 S. : graph. Darst.},
      year         = {2006},
      note         = {Druckausgabe: 2006. - Onlineausgabe: 2007; Aachen, Techn.
                      Hochsch., Diss., 2006},
      abstract     = {This work presents a comprehensive theoretical
                      investigation of the binary and ternary nitrides of the
                      platinum group metals. It is based on density-functional
                      theory using different methods. The binary and unknown
                      mono-nitrides of ruthenium, rhodium, palladium, osmium, and
                      iridium proved to be thermodynamically unstable at standard
                      pressure, but become stable at high pressures. Calculating
                      the enthalpy of formation against pressure resulted in the
                      required synthesis pressure. This is 9 GPa for RuN in the
                      zinc blende type, 22 GPa for OsN in the wurtzite type and
                      25/22 GPa for RhN/IrN in the cooperite type. For PdN the
                      needed pressure is beyond 60 GPa. This data only holds for 0
                      Kelvin, at usual synthesis temperatures the pressures will
                      be higher due to the large entropy of gaseous nitrogen. A
                      thermodynamical approximation allowed for this
                      temperature-pressure dependency explicitly. One section is
                      dedicated to the 2004 published PtN. The existence of this
                      nitride in the zinc blende structure has been falsified in
                      this work, the cooperite type as being the most promising
                      candidate for a platinum mono-nitride has been figured out.
                      Later, the synthesized compound has been identified to be a
                      platinum pernitride with pyrite structure. Another section
                      deals with Pd2N. This characterized compound (Co2N type)
                      expanded its volume in the calculation of about 30 percent,
                      full relaxation yielded a more stable tetragonally distorted
                      cuprite type-Pd2N. The structure with the published values
                      would sense an internal pressure of 89 GPa and is 270 kJ/mol
                      more unstable with respect to the cuprite structure.
                      Therefore, the existence of Pd2N is impossible from the
                      theoretical point of view. The structure should be reviewed
                      and, if necessary, removed from the International Crystal
                      Structure Database (ICSD). Within the ternary phases the
                      ferromagnetic nitrides of type MFe3N in the perovskite-like
                      type and of type M2Mo3N in the filled beta-manganese type
                      have been investigated. For both structure types the
                      compounds with M = Pd, Pt are known. Its physical properties
                      have been excellently reproduced by the calculations. For
                      the unknown IrFe3N a transition pressure of 37 GPa has been
                      calculated. RhFe3N has been figured out to be stable even at
                      standard pressure. The compound is predicted to have a
                      remarkable saturation magnetization. Driven by these
                      results, the compound has been synthesized a couple of
                      months later. All properties are in excellent harmony with
                      the theoretical results in this work.},
      cin          = {150000 / 151110},
      ddc          = {540},
      cid          = {$I:(DE-82)150000_20140620$ / $I:(DE-82)151110_20140620$},
      typ          = {PUB:(DE-HGF)11 / PUB:(DE-HGF)3},
      urn          = {urn:nbn:de:hbz:82-opus-17428},
      url          = {https://publications.rwth-aachen.de/record/59661},
}