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UID:DSC-9798
DTSTART;TZID=Europe/Berlin:20150824T140000
SEQUENCE:1440403176
TRANSP:OPAQUE
DTEND;TZID=Europe/Berlin:20150824T150000
URL:https://www.dresden-science-calendar.de/calendar/de/detail/9798
LOCATION:IFW\, Helmholtzstraße 2001069 Dresden
SUMMARY:Fischer: Bachelor-PrüfungEin struktureller Phasenuebergang in BaNi
 2P4 und BaPd2P4 - Dimorphie durch Peierls-Verzerrung?
CLASS:PUBLIC
DESCRIPTION:Speaker: Elisabeth Fischer\nInstitute of Speaker: TU Dresden\nT
 opics:\nMaterialien\, Physik\n Location:\n  Name: IFW (A2E.30\, IFW Dresde
 n)\n  Street: Helmholtzstraße 20\n  City: 01069 Dresden\n  Phone: \n  Fax
 : \nDescription: In this thesis\, the structural phase transition of BaNi2
 P4 from an orthorhombic phase below 100^o C into a tetragonal phase is stu
 died. Using the DFT-based program FPLO allows calculations of the ground-s
 tate electronic structure of this compound. Thereby\, LDA and GGA are used
  to treat the exchange and correlation part of the many-particle problem. 
 The results of both methods are compared with each other. At zero temperat
 ure\, the distortion-dependant energy of the system indicates an orthorhom
 bic phase. Increasing the temperature allows a phase transition into a tet
 ragonal phase\, which is experimentally confirmed. Within the tetragonal p
 hase\, a band-crossing is observed in the calculated band structure. Becau
 se of the Peierls distortion\, this crossing splits up into two separated 
 bands within the orthorhombic phase\, lowering the density of states at th
 e Fermi energy\, which can also be observed in the Fermi surfaces and in t
 he contributions to the density of states from the individual bands.  All 
 these effects sntrongly indicate that the presence of a Peierls distortion
  is responsible for the stability of the orthorhombic phase at zero temper
 ature. In contrast to the results found for BaNi2P4\, studies on structura
 l similar BaPd2P4 revealed an extended stability of the tetragonal phase. 
 .
DTSTAMP:20260713T090037Z
CREATED:20150820T080356Z
LAST-MODIFIED:20150824T075936Z
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