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    Spontaneous Polarization in BaTiO3

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    chvar80
    This tutorial demonstrates how to calculate the spontaneous polarization of BaTiO3 using Berry phase theory as implemented in the BerryPI code. There are two structures considered: a noncentrosymmetric tetragonal structure and a centrosymmetric cubic structure. The polarization is calculated for each structure using BerryPI. The spontaneous polarization is then defined as the difference between the polarizations of the noncentrosymmetric and centrosymmetric structures. The obtained spontaneous polarization value is comparable to experimental values reported in the literature.

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    Spontaneous Polarization in BaTiO3

    Uploaded by

    chvar80
    261 views4 pages
    This tutorial demonstrates how to calculate the spontaneous polarization of BaTiO3 using Berry phase theory as implemented in the BerryPI code. There are two structures considered: a noncentrosymmetric tetragonal structure and a centrosymmetric cubic structure. The polarization is calculated for each structure using BerryPI. The spontaneous polarization is then defined as the difference between the polarizations of the noncentrosymmetric and centrosymmetric structures. The obtained spontaneous polarization value is comparable to experimental values reported in the literature.

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    barium titanate

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    This tutorial demonstrates how to calculate the spontaneous polarization of BaTiO3 using Berry phase theory as implemented in the BerryPI code. There are two structures considered: a noncentrosymmetric tetragonal structure and a centrosymmetric cubic structure. The polarization is calculated for each structure using BerryPI. The spontaneous polarization is then defined as the difference between the polarizations of the noncentrosymmetric and centrosymmetric structures. The obtained spontaneous polarization value is comparable to experimental values reported in the literature.

    Copyright:

    © All Rights Reserved
    Download as PDF, TXT or read online from Scribd
    Download as pdf or txt
    261 views4 pages

    Spontaneous Polarization in BaTiO3

    Uploaded by

    chvar80
    This tutorial demonstrates how to calculate the spontaneous polarization of BaTiO3 using Berry phase theory as implemented in the BerryPI code. There are two structures considered: a noncentrosymmetric tetragonal structure and a centrosymmetric cubic structure. The polarization is calculated for each structure using BerryPI. The spontaneous polarization is then defined as the difference between the polarizations of the noncentrosymmetric and centrosymmetric structures. The obtained spontaneous polarization value is comparable to experimental values reported in the literature.

    Copyright:

    © All Rights Reserved
    Download as PDF, TXT or read online from Scribd
    Download as pdf or txt
    of 4

    BerryPI (tutorial 1)

    Tutorial 1: Spontaneous polarization in BaTiO


    3
    (approx. 20 mins)
    For the calculation of spontaneous polarization of BaTiO
    3
    two structures has been chosen. One is
    tetragonal noncentrosy!!etric (la!b"a1)# where the ato!s were "isplace" fro! the e$uilibriu!
    centrosy!!etric positions in % "irection# an" another structure is a centrosy!!etric structure
    (la!b"a&).
    1 Case lambda1 (non-entros!mmetri)
    'e begin with the noncentrosy!!etric structure# since it has the lowest sy!!etry.
    1.& (opy the tutorial files to your local "irectory
    $ cp -r ~/group/tutorials-BerryPI/tutorial1 ~/tutorials-BerryPI/tutorial1
    1.1 (hange the current "irectory to ~/tutorials-BerryPI/tutorial1/lambda1
    1.) Perfor! 'I*+), initialization
    $ init_lapw -b -vxc 13 -ecut - -num! "3# -r!max
    -ere ./0c 13. stan"s for PB*112 as the e0change correlation functional..ecut 3. !eans the
    separation energy of 3 4y has been chosen to separate core electron fro! /alance electron. 5nu!,
    )3&. !eans that )3& , points has been chosen in Brillouin zone which generates 333 size ,!esh in
    the sy!!etric Brillouin zone. .r,!a0 3. in"icates that the pro"uct between the s!allest !uffin tin
    ra"ius an" the 67!a0 was chosen as 3 for tutorial purposes.
    1.3 *0ecute 'I*+), 8(F calculation in or"er to obtain the selfconsistent electron "ensity.

    $ run_lapw
    I!portant9 :o not use iterati/e "iagonalization (it switch) "uring the 8(F cycle. This can lea" to
    Page 1 of ;
    BerryPI (tutorial 1)
    incorrect polarization /alue.
    1.; 4un BerryPI

    $ berrypi -p$$pwd% -!&&
    -ere 5p<(pw")= !eans that BerryPI progra! is running for the case (BaTiO3) locate" in the current
    "irectory. 5,39393= !eans the calculation is being "one using 333 ,!esh in the full Brillouin zone
    with a total of )13 , points.
    +ote9 ,!esh in BerryPI shoul" not necessarily be i"entical to that use" in the 8(F cycle
    1.> Once the calculation is co!plete" ta,e a note of the polarization /alues
    ---P'()*I+),I'- I- ./m/" 0'* 1# to "2 P3)45/"PI *)-65---
    ,',)( P'()*I+),I'-& 1 _____________ 7 _____________ 7 ______________2
    ---P'()*I+),I'- I- ./m/" 0'* 1-1 to 812 P3)45/"PI *)-65---
    ,',)( P'()*I+),I'-& 1 _____________ 7 _____________ 7 ______________2
    -ere three total polarization /alues correspon"s to ?# @ an" % co!ponents of polarization# respecti/ely.
    +ote9 The total polarization has been reporte" twice for "ifferent pi wrapping approaches.
    2 Case lambda0
    The ato!s are brought in centrosy!!etric arrange!ent in or"er to co!pare its polarization with the
    noncentrosy!!etric structure.
    ).1 (opy all files fro! la!b"a1 to la!b"a& "irectory

    $ cp 9 ::/lambda#
    ).) (hange the current "irectory to la!b"a&
    $ cd ::/lambda#
    ).3 4e!o/e the lambda1:struct file.
    $ rm lambda1:struct
    Page ) of ;
    BerryPI (tutorial 1)
    ).; 4ena!e all lambda1:9 files to lambda#:9 files with
    $ rename_;iles lambda1 lambda#
    ).> 4estore original ,!esh ta,ing into account the sy!!etry
    $ x !gen
    with )3& ,points (shifte")
    ).3 Initialize the electron "ensity accor"ing to the new structure

    $ x dstart
    ).A 4un stan"ar" 8(F cycle.
    $ run_lapw
    ).B 4un BerryPI
    $ berrypi -p$$pwd% -!&&
    ).C Once the calculation is co!plete" the results will be printe" li,e this
    ---P'()*I+),I'- I- ./m/" 0'* 1# to "2 P3)45/"PI *)-65---
    ,',)( P'()*I+),I'-& 1 _____________ 7 _____________ 7 ______________2
    ---P'()*I+),I'- I- ./m/" 0'* 1-1 to 812 P3)45/"PI *)-65---
    ,',)( P'()*I+),I'-& 1 _____________ 7 _____________ 7 ______________2
    3 Spontaneous polarization
    (alculation of 8pontaneous Polarization using the % co!ponents of polarizations obtaine" in la!b"a1
    an" la!b"a&.The spontaneous polarization is "efine" as the "ifference in the polarization between the
    centrosy!!etric (la!b"a1) an" noncentrosy!!etric (la!b"a&) structures.
    P_s< P_=$lambda1%- P_=$lambda#%<
    ____________ - ___________ < ____________ ./m/"
    Page 3 of ;
    BerryPI (tutorial 1)
    (hec, whether the "ifferent wrappings affect the resultD -ere only % co!ponents of polarization
    is consi"ere" because the ato!s in noncentrosy!!etric structure are "isplace" only in % "irection
    relati/e to the centrosy!!etric structure
    The obtaine" spontaneous polarization /alue can be co!pare" to the e0peri!ental spontaneous
    polarization of &.)3 (E!F) G1H an" other :FT /alues of &.)) &.)C (E!F) G)3H.
    G1H -.-. 'ie"er Phys. 4e/.# CC (1C>>)# p. 1131
    G)H I. Fechner# 8. Ostanin# I. Iertig Phys. 4e/. B# AA ()&&B)# p. &C;11)
    G3H J.J. 'ang# F.@. Ieng# ?.K. Ia# I.?. ?u# L.K. (hen J. 2ppl. Phys.# 1&B ()&1&)# p. &3;1&A
    Page ; of ;

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