Density functional study of stability of basic solid state physics high pressure phases in InP and InAs crystals
Identifieur interne : 004502 ( Main/Repository ); précédent : 004501; suivant : 004503Density functional study of stability of basic solid state physics high pressure phases in InP and InAs crystals
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Abstract
The sequence of high pressure phases in InP and InAs crystals was studied by density functional calculations. The transition from ambient pressure zinc-blende to rocksalt (NaCl) phase is of the first order and transitions pressures for crystals are in agreement with experiments. The high pressure phase transition from cubic NaCl phase to orthorhombic Cmcm phase in InP and InAs was studied by monitoring the pressure dependence of transversal acoustic (TA) phonon frequencies. Lattice dynamics calculations reveal that the rocksalt structure is unstable with respect to TA mode at a single point on the Brillouin zone boundary. The observed pressures of the phase transitions in structural measurements were reproduced more accurately then in previous calculations.
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<record><TEI><teiHeader><fileDesc><titleStmt><title xml:lang="en" level="a">Density functional study of stability of basic solid state physics high pressure phases in InP and InAs crystals</title><author><name sortKey="Lukacevic, I" uniqKey="Lukacevic I">I. Lukacevic</name><affiliation wicri:level="1"><inist:fA14 i1="01"><s1>Department of Physics, University J. J. Strossmayer</s1><s2>31000 Osijek</s2><s3>HRV</s3><sZ>1 aut.</sZ></inist:fA14><country>Croatie</country><wicri:noRegion>31000 Osijek</wicri:noRegion></affiliation></author><author><name sortKey="Kirin, D" uniqKey="Kirin D">D. Kirin</name><affiliation wicri:level="1"><inist:fA14 i1="02"><s1>Rudjer Bošković Institute, P. O. Box 180</s1><s2>10002 Zagreb</s2><s3>HRV</s3><sZ>2 aut.</sZ></inist:fA14><country>Croatie</country><wicri:noRegion>10002 Zagreb</wicri:noRegion></affiliation></author><author><name sortKey="Jha, P K" uniqKey="Jha P">P. K. Jha</name><affiliation wicri:level="1"><inist:fA14 i1="03"><s1>Department of Physics, Bhavnagar University</s1><s2>Bhavnagar 364002</s2><s3>IND</s3><sZ>3 aut.</sZ><sZ>4 aut.</sZ></inist:fA14><country>Inde</country><wicri:noRegion>Bhavnagar 364002</wicri:noRegion></affiliation></author><author><name sortKey="Gupta, S K" uniqKey="Gupta S">S. K. Gupta</name><affiliation wicri:level="1"><inist:fA14 i1="03"><s1>Department of Physics, Bhavnagar University</s1><s2>Bhavnagar 364002</s2><s3>IND</s3><sZ>3 aut.</sZ><sZ>4 aut.</sZ></inist:fA14><country>Inde</country><wicri:noRegion>Bhavnagar 364002</wicri:noRegion></affiliation></author></titleStmt><publicationStmt><idno type="inist">10-0130737</idno><date when="2010">2010</date><idno type="stanalyst">PASCAL 10-0130737 INIST</idno><idno type="RBID">Pascal:10-0130737</idno><idno type="wicri:Area/Main/Corpus">004886</idno><idno type="wicri:Area/Main/Repository">004502</idno></publicationStmt><seriesStmt><idno type="ISSN">0370-1972</idno><title level="j" type="abbreviated">Phys. status solidi, B, Basic res.</title><title level="j" type="main">Physica status solidi. B. Basic research</title></seriesStmt></fileDesc><profileDesc><textClass><keywords scheme="KwdEn" xml:lang="en"><term>Acoustical phonons</term><term>Blende structure</term><term>Brillouin zones</term><term>Cubic lattices</term><term>Density functional method</term><term>High pressure</term><term>Indium arsenides</term><term>Indium phosphide</term><term>Lattice dynamics</term><term>NaCl structure</term><term>Orthorhombic lattices</term><term>Phase transformations</term><term>Phonon mode</term><term>Pressure effects</term></keywords><keywords scheme="Pascal" xml:lang="fr"><term>Méthode fonctionnelle densité</term><term>Haute pression</term><term>Effet pression</term><term>Phonon acoustique</term><term>Mode phonon</term><term>Dynamique réticulaire</term><term>Zone Brillouin</term><term>Transformation phase</term><term>Réseau orthorhombique</term><term>Phosphure d'indium</term><term>Arséniure d'indium</term><term>Structure blende</term><term>Structure NaCl</term><term>Réseau cubique</term><term>InP</term><term>InAs</term></keywords></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">The sequence of high pressure phases in InP and InAs crystals was studied by density functional calculations. The transition from ambient pressure zinc-blende to rocksalt (NaCl) phase is of the first order and transitions pressures for crystals are in agreement with experiments. The high pressure phase transition from cubic NaCl phase to orthorhombic Cmcm phase in InP and InAs was studied by monitoring the pressure dependence of transversal acoustic (TA) phonon frequencies. Lattice dynamics calculations reveal that the rocksalt structure is unstable with respect to TA mode at a single point on the Brillouin zone boundary. The observed pressures of the phase transitions in structural measurements were reproduced more accurately then in previous calculations.</div></front></TEI><inist><standard h6="B"><pA><fA01 i1="01" i2="1"><s0>0370-1972</s0></fA01><fA02 i1="01"><s0>PSSBBD</s0></fA02><fA03 i2="1"><s0>Phys. status solidi, B, Basic res.</s0></fA03><fA05><s2>247</s2></fA05><fA06><s2>2</s2></fA06><fA08 i1="01" i2="1" l="ENG"><s1>Density functional study of stability of basic solid state physics high pressure phases in InP and InAs crystals</s1></fA08><fA11 i1="01" i2="1"><s1>LUKACEVIC (I.)</s1></fA11><fA11 i1="02" i2="1"><s1>KIRIN (D.)</s1></fA11><fA11 i1="03" i2="1"><s1>JHA (P. K.)</s1></fA11><fA11 i1="04" i2="1"><s1>GUPTA (S. K.)</s1></fA11><fA14 i1="01"><s1>Department of Physics, University J. J. Strossmayer</s1><s2>31000 Osijek</s2><s3>HRV</s3><sZ>1 aut.</sZ></fA14><fA14 i1="02"><s1>Rudjer Bošković Institute, P. O. Box 180</s1><s2>10002 Zagreb</s2><s3>HRV</s3><sZ>2 aut.</sZ></fA14><fA14 i1="03"><s1>Department of Physics, Bhavnagar University</s1><s2>Bhavnagar 364002</s2><s3>IND</s3><sZ>3 aut.</sZ><sZ>4 aut.</sZ></fA14><fA20><s1>273-277</s1></fA20><fA21><s1>2010</s1></fA21><fA23 i1="01"><s0>ENG</s0></fA23><fA43 i1="01"><s1>INIST</s1><s2>10183B</s2><s5>354000190061220070</s5></fA43><fA44><s0>0000</s0><s1>© 2010 INIST-CNRS. All rights reserved.</s1></fA44><fA45><s0>32 ref.</s0></fA45><fA47 i1="01" i2="1"><s0>10-0130737</s0></fA47><fA60><s1>P</s1></fA60><fA61><s0>A</s0></fA61><fA64 i1="01" i2="1"><s0>Physica status solidi. B. Basic research</s0></fA64><fA66 i1="01"><s0>DEU</s0></fA66><fC01 i1="01" l="ENG"><s0>The sequence of high pressure phases in InP and InAs crystals was studied by density functional calculations. The transition from ambient pressure zinc-blende to rocksalt (NaCl) phase is of the first order and transitions pressures for crystals are in agreement with experiments. The high pressure phase transition from cubic NaCl phase to orthorhombic Cmcm phase in InP and InAs was studied by monitoring the pressure dependence of transversal acoustic (TA) phonon frequencies. Lattice dynamics calculations reveal that the rocksalt structure is unstable with respect to TA mode at a single point on the Brillouin zone boundary. The observed pressures of the phase transitions in structural measurements were reproduced more accurately then in previous calculations.</s0></fC01><fC02 i1="01" i2="3"><s0>001B60C20D</s0></fC02><fC02 i1="02" i2="3"><s0>001B60D70D</s0></fC02><fC03 i1="01" i2="3" l="FRE"><s0>Méthode fonctionnelle densité</s0><s5>02</s5></fC03><fC03 i1="01" i2="3" l="ENG"><s0>Density functional method</s0><s5>02</s5></fC03><fC03 i1="02" i2="3" l="FRE"><s0>Haute pression</s0><s5>03</s5></fC03><fC03 i1="02" i2="3" l="ENG"><s0>High pressure</s0><s5>03</s5></fC03><fC03 i1="03" i2="3" l="FRE"><s0>Effet pression</s0><s5>04</s5></fC03><fC03 i1="03" i2="3" l="ENG"><s0>Pressure effects</s0><s5>04</s5></fC03><fC03 i1="04" i2="3" l="FRE"><s0>Phonon acoustique</s0><s5>05</s5></fC03><fC03 i1="04" i2="3" l="ENG"><s0>Acoustical phonons</s0><s5>05</s5></fC03><fC03 i1="05" i2="X" l="FRE"><s0>Mode phonon</s0><s5>06</s5></fC03><fC03 i1="05" i2="X" l="ENG"><s0>Phonon mode</s0><s5>06</s5></fC03><fC03 i1="05" i2="X" l="SPA"><s0>Modo fonón</s0><s5>06</s5></fC03><fC03 i1="06" i2="3" l="FRE"><s0>Dynamique réticulaire</s0><s5>07</s5></fC03><fC03 i1="06" i2="3" l="ENG"><s0>Lattice dynamics</s0><s5>07</s5></fC03><fC03 i1="07" i2="3" l="FRE"><s0>Zone Brillouin</s0><s5>09</s5></fC03><fC03 i1="07" i2="3" l="ENG"><s0>Brillouin zones</s0><s5>09</s5></fC03><fC03 i1="08" i2="3" l="FRE"><s0>Transformation phase</s0><s5>10</s5></fC03><fC03 i1="08" i2="3" l="ENG"><s0>Phase transformations</s0><s5>10</s5></fC03><fC03 i1="09" i2="3" l="FRE"><s0>Réseau orthorhombique</s0><s5>11</s5></fC03><fC03 i1="09" i2="3" l="ENG"><s0>Orthorhombic lattices</s0><s5>11</s5></fC03><fC03 i1="10" i2="X" l="FRE"><s0>Phosphure d'indium</s0><s5>16</s5></fC03><fC03 i1="10" i2="X" l="ENG"><s0>Indium phosphide</s0><s5>16</s5></fC03><fC03 i1="10" i2="X" l="SPA"><s0>Indio fosfuro</s0><s5>16</s5></fC03><fC03 i1="11" i2="3" l="FRE"><s0>Arséniure d'indium</s0><s2>NK</s2><s5>17</s5></fC03><fC03 i1="11" i2="3" l="ENG"><s0>Indium arsenides</s0><s2>NK</s2><s5>17</s5></fC03><fC03 i1="12" i2="X" l="FRE"><s0>Structure blende</s0><s5>18</s5></fC03><fC03 i1="12" i2="X" l="ENG"><s0>Blende structure</s0><s5>18</s5></fC03><fC03 i1="12" i2="X" l="SPA"><s0>Estructura blenda</s0><s5>18</s5></fC03><fC03 i1="13" i2="X" l="FRE"><s0>Structure NaCl</s0><s5>19</s5></fC03><fC03 i1="13" i2="X" l="ENG"><s0>NaCl structure</s0><s5>19</s5></fC03><fC03 i1="13" i2="X" l="SPA"><s0>Estructura NaCl</s0><s5>19</s5></fC03><fC03 i1="14" i2="3" l="FRE"><s0>Réseau cubique</s0><s5>21</s5></fC03><fC03 i1="14" i2="3" l="ENG"><s0>Cubic lattices</s0><s5>21</s5></fC03><fC03 i1="15" i2="3" l="FRE"><s0>InP</s0><s4>INC</s4><s5>52</s5></fC03><fC03 i1="16" i2="3" l="FRE"><s0>InAs</s0><s4>INC</s4><s5>53</s5></fC03><fN21><s1>081</s1></fN21></pA></standard></inist></record>Pour manipuler ce document sous Unix (Dilib)
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