Semiconductors New Data and Updates for IIa-VI Compounds with Mg and Sr (Structural Properties, Thermal and Thermodynamic Properties, and Lattice Properties)

141 Pages·2017·7.7 MB·English

by  Rössler, Ulrich, Strauch, Dieter

New
Series
Numerical Data
and Functional Relationships
in Science and Technology
GROUP III VOLUME 44
Condensed Semiconductors
Matter
SUBVOLUME H
New Data and Updates
for IIa-VI Compounds with Mg and Sr
(Structural Properties, Th ermal and Th ermo-
dynamic Properties, and Lattice Properties)
123
MATERIALS.SPRINGER.COM
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Landolt-Bornstein: Numerical Data and Functional
Relationships in Science and Technology - New Series
Group III: Condensed Matter
Volume 44H
Landolt-Bo¨rnstein
Numerical Data and Functional Relationships
in Science and Technology
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Elementary Particles, Nuclei and Atoms (Group I)
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€
Ulrich Rossler
Editor
Semiconductors
Subvolume H
New Data and Updates for IIa-VI Compounds with
Mg and Sr (Structural Properties, Thermal and
Thermodynamic Properties, and Lattice Properties)
Dieter Strauch
Author
Editor
UlrichR€ossler
InstituteforTheoreticalPhysics
UniversityofRegensburg
Regensburg,Germany
Author
DieterStrauch
InstituteforTheoreticalPhysics
UniversityofRegensburg
Regensburg,Germany
ISSN1615-1925 ISSN1616-9549(electronic)
ISBN978-3-662-53618-6 ISBN978-3-662-53620-9(eBook)
DOI10.1007/978-3-662-53620-9
LibraryofCongressControlNumber:2017930684
©Springer-VerlagGmbHGermany2017
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Preface of the Editor
ThelastupdateoftheLandolt-B€ornsteinNewSeriesonsemiconductorphysicsandtechnology,consisting
ofthefivesubvolumesIII/41AtoIII/41E,waspublishedintheyearsbetween1998and2002.Insteadofa
revised edition of the original volumes III/17A to III/17I (published between 1982 and 1985) and their
supplementsIII/22AandIII/22B(publishedbetween1987and1989)oranewsupplement,thislastupdate
followedanewconceptofprovidingaCD-ROMofeachsubvolumewithallupdatesandarevisedversion
of the corresponding old data besides the printed version of the new data. Thus, all collected data were
madeavailabletotheuserinaverycompactandconsistentform.
In the more than 7 years since this last update, semiconductor research has brought forth new data of
standard semiconductors, and, even more, data on a variety of new materials, which became of techno-
logicalinterest,havebeenpublished.Inthemeantime,thepublisherhaddecidedtodeveloptheLandolt-
B€ornsteindatacollectionintoanelectronicmajorreferencework.Therefore,Springerdecidedin2005to
startanewupdateprojectwiththeintentiontocompletetheonlinedatabaseinshorterintervals.Thefirst
input, containing data on semiconductors with tetrahedral coordination of the I–VII, II–VI, and III–V
compoundsaswellasofIII–VIandIV–VIsemiconductors,wentonlinein2008.Thesedataaremeanwhile
available on materials.springer.com, a broad platform on materials information that fully incorporates
Landolt-B€ornstein. Modern navigation and search functionalities offer different ways of access to the
content.Auserguidehelpsthereaderinfindingtherelevantinformationtohisneeds.Thefirstsubvolume
III/44Astartswith“SystematicsofSemiconductorProperties,”whichshouldhelpthenonspecialistuserto
understandthemeaningofthematerialparameters.Allthevolumesarealsoavailableinprintedform.
SubvolumeIII/44A:NewDataandUpdatesforI–VII,III–V,III–VIandIV–VICompounds
SubvolumeIII/44B:NewDataandUpdatesforII–VICompounds
SubvolumeIII/44C:NewDataandUpdatesforIII–V,II–VIandI–VIICompounds
Subvolume III/44D: New Data and Updates for IV–IV, III–V, II–VI, I–VII Compounds, their mixed
crystalsanddilutedmagneticsemiconductors
Subvolume III/44E: New Data and Updates for several III–V (including mixed crystals) and II–VI
Compounds
SubvolumeIII/44F:NewDataandUpdatesforseveralSemiconductorswithChalcopyriteStructure,for
severalII–VICompoundsanddilutedmagneticIV–VICompounds.
Thelastsubvolumeinthisseries
Subvolume III/44G: New Data and Updates for several IIa–VI Compounds (Structural Properties,
ThermalandThermodynamicProperties,andLatticeProperties)
containedthementionedmaterialpropertiesnotofallIIa–VIcompoundsbutonlythosewithBa,Be,and
Ca.ThecorrespondingpropertiesofcompoundswithMgandSrarenowpresentedin
SubvolumeIII/44H:NewDataandUpdatesforIIa–VICompoundswithMgandSr(StructuralProperties,
ThermalandThermodynamicProperties,andLatticeProperties)
Thedatapresentedinthissubvolumehadbeencollectedalreadytogetherwiththoseofsubvolume44H
in2014,but(duetodecisionsofthepublisher)cometopublicationonlynow.
Alsothissubvolumecouldbeaccomplishedonlywiththediligenceandpatienceoftheauthors,whose
efforts and expertise have to be acknowledged in the first place. Every single page and document had to
pass the control of Martin Müller of the Landolt-B€ornstein editorial office. His efforts in managing and
accompanyingthepublicationprocesshavebeenessentialfortheprogressinthisupdateproject.
Regensburg TheEditor
August2016
v
Contents
SystematicsofSemiconductorProperties .................................. seeLBIII/44A
IndexofSubstances ................................................... seeLBIII/44A
ListofSymbols ...................................................... seeLBIII/44A
ConversionFactors ................................................... seeLBIII/44A
MgO:RadialDistributionFunction,CoordinationNumber. . . . . . . . . . . . . . . . . . . . . . . . . . . 1
MgO:PhaseTransitionTemperature,PhaseDiagram,TransitionPath,
FerroelectricPhaseTransition,MetallizationTransition. . . . . . . . . . . . . . . . . . . . . . . . . . . . . 3
MgO:EquationofState. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 9
MgO:MeltingCurve,MeltingTemperature. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 13
MgO:ThermalConductivity. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17
MgO:ThermalExpansion. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19
MgO:PhononDispersionCurves,PhononDensityofStates. . . . . . . . . . . . . . . . . . . . . . . . . . 23
MgO:InfraredPhononSpectra. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 29
MgO:PhononFrequencies,PhononLineWidths,Mode-Gru€neisenParameters,Surface
PhononFrequencies. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 31
MgO:ElasticConstants,SoundVelocities,UltrasoundAttenuation,InternalStrain
Parameter. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 35
MgO:BulkandShearModuli. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 45
MgO:DielectricConstant,BornEffectiveCharge. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 57
MgS:ThermalExpansion. .. . . . .. . . . .. . . . . .. . . . .. . . . .. . . . .. . . . .. . . . .. . . . .. . . . . 61
MgS:PhononDispersionRelations,PhononDensityofStates. . . . . . . . . . . . . . . . . . . . . . . . . 63
Mgs:ElasticConstants. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 67
MgSe:LatticeParameters. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 71
MgSe:PhononDispersionRelations,PhononDensityofStates. . . . . . . . . . . . . . . . . . . . . . . . 75
MgSe:ElasticConstants. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 79
MgTe:PhaseTransitionPressure,PhaseStability,EquationofState. . . . . . . . . . . . . . . . . . . 83
MgTe:Enthalpy. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 85
MgTe:PhononDispersionRelations,DensityofPhononStates. . . . . . . . . . . . . . . . . . . . . . . . 87
MgTe:PhononFrequencies. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 93
SrO:PhaseTransitionPressure,PhaseStability,PhaseDiagram. . . . . . . . . . . . . . . . . . . . . . 95
SrO:ThermalExpansion. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 97
vii
viii Contents
SrO:PhononDispersionRelations,PhononDensityofStates. . . . . . . . . . . . . . . . . . . . . . . . . 99
SrO:PhononFrequencies,Mode-Gru€neisenParameters. . . . . . . . . . . . . . . . . . . . . . . . . . . . . 103
SrO:DielectricConstant,BornEffectiveCharge. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 107
SrS:PhaseTransitionPressure,PhaseTransitionTemperature. . . . . . . . . . . . . . . . . . . . . . . 111
SrS:ThermalExpansion. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 113
SrS:PhononDispersionRelations,PhononDensityofStates. . . . . . . . . . . . . . . . . . . . . . . . . . 115
SrS:PhononFrequencies. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 117
SrS:BulkModulus. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 119
SrS:DielectricConstant. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 123
SrSe:PhaseTransitionPressure. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 125
SrSe:ThermalExpansion. . . . .. . . . . .. . . . .. . . . .. . . . .. . . . .. . . . .. . . . .. . . . .. . . . . .. 127
SrSe:PhononDispersionRelations,PhononDensityofStates. . . . . . . . . . . . . . . . . . . . . . . . . 129
SrSe:BulkModulus. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 131
SrSe:DielectricConstant. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 135
SrTe:PhaseTransitionPressure,PhaseStability. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 137
SrTe:ThermalExpansion. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 139
SrTe:PhononDispersionRelations,PhononDensityofStates. . . . . . . . . . . . . . . . . . . . . . . . . 141
SrTe:ElasticConstants. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 143
SrTe:BulkModulus. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 147
SrTe:DielectricConstant. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 151
MgO: Radial Distribution Function, Coordination Number
Substance: Magnesiumoxide(MgO)
Property: Radialdistributionfunction,coordination(structuralproperties)
RadialDistributionFunction
For the radial distribution functions of liquid (and solid) MgO at three different points on the melting
curvefrommolecular-dynamicssimulationsusingforceconstantsfromDFT-LDAcalculationsseeFig.1
[06K].
a b
Fig.1 MgO.Radialdistributionfunctionsofliquid(andsolid)MgOforthreedifferentpointsalongthemeltingcurvefrom
molecular-dynamicssimulationsusingforceconstantsfromDFT-LDAcalculations[06K]
Fig.2 MgO.Coordination
numberofliquid(andsolid)
MgOasafunctionof
compressionfrom
molecular-dynamics
simulationsusingforce
constantsfromDFT-LDA
calculations[06K]
©Springer-VerlagGmbHGermany2017 1
U.R€ossler,Semiconductors,
DOI10.1007/978-3-662-53620-9_1
2 MgO:RadialDistributionFunction,CoordinationNumber
CoordinationNumber
For the coordination number of liquid MgO as a function of compression from molecular-dynamics
simulationsusingforceconstantsfromDFT-LDAcalculationsseeFig.2[06K].
References
[06K]Karki,B.B.,Bhattarai,D.,Stixrude,L.:Phys.Rev.73(2006)174208.