THE CALCULATION OF THE THERMAL DEPENDENCY OF THE MAGNETIC
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THE CALCULATION OF THE THERMAL DEPENDENCY OF THE MAGNETIC
THE CALCULATION OF THE THERMAL DEPENDENCY OF THE MAGNETIC SUSCEPTIBILITY IN EXTENDED SYSTEMS WITH AB INITIO ELECTRONIC STRUCTURE PARAMETERS Igor Negodaev ISBN: 978-84-694-2171-0 Dipòsit Legal: T. 1032-2011 ADVERTIMENT. La consulta d’aquesta tesi queda condicionada a l’acceptació de les següents condicions d'ús: La difusió d’aquesta tesi per mitjà del servei TDX (www.tesisenxarxa.net) ha estat autoritzada pels titulars dels drets de propietat intel·lectual únicament per a usos privats emmarcats en activitats d’investigació i docència. No s’autoritza la seva reproducció amb finalitats de lucre ni la seva difusió i posada a disposició des d’un lloc aliè al servei TDX. No s’autoritza la presentació del seu contingut en una finestra o marc aliè a TDX (framing). Aquesta reserva de drets afecta tant al resum de presentació de la tesi com als seus continguts. En la utilització o cita de parts de la tesi és obligat indicar el nom de la persona autora. ADVERTENCIA. 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UNIVERSITAT ROVIRA I VIRGILI THE CALCULATION OF THE THERMAL DEPENDENCY OF THE MAGNETIC SUSCEPTIBILITY IN EXTENDED SYSTEMS WITH AB INITIO ELECTRONIC STRUCTURE PARAMETERS Igor Negodaev ISBN:978-84-694-2171-0/DL:T. 1032-2011 123456789ABCD9EF5C237CD 123456758769ABC4BD49234923EF674 33C3C54BD49234F6C39A54 8539AA7A94AC4393C3493F4 A924123454647437359EBCA54 9E8598E346E6F393E4 4 3E347A5FC898 C4D98C5B5 45387577AA3A534C3575453C5C5477 C74 C535!FB89E7A575134279E5FC 984B "7447237 #C474B5$%&& UNIVERSITAT ROVIRA I VIRGILI THE CALCULATION OF THE THERMAL DEPENDENCY OF THE MAGNETIC SUSCEPTIBILITY IN EXTENDED SYSTEMS WITH AB INITIO ELECTRONIC STRUCTURE PARAMETERS Igor Negodaev ISBN:978-84-694-2171-0/DL:T. 1032-2011 UNIVERSITAT ROVIRA I VIRGILI THE CALCULATION OF THE THERMAL DEPENDENCY OF THE MAGNETIC SUSCEPTIBILITY IN EXTENDED SYSTEMS WITH AB INITIO ELECTRONIC STRUCTURE PARAMETERS Igor Negodaev ISBN:978-84-694-2171-0/DL:T. 1032-2011 387 5 77AA3A 5 34C3' 5 E7C4(9E7 5 C 5 )* 9E7 5 #*89E7' 5 95 3C 5 C 5 477' 5 9DC892734 5 1+,' 5 CA 5 C747 C 5 C5 )* 9E7 5 #*89E7 5 9 5 1342(9E7 5 C 5 A7 5 -9DC4897 5 3D947 5 95 69429A9' #C 5E38745.C5A754C8C5 C /497'5.C53475C45*3A0 123456758769ABC4BD49234923EF674 33C3C54BD49234F6C39A54 8539AA7A94AC4393C3493F4 A924123454647437359EBCA54 9E8598E346E6F393E F75C8754C7A97758375A753847594CEE915 7A5C747 C5 C 5 )* 9E7 5 #*89E7 5 9 5 1342(9E7 5 C 5 A7 5 -9DC4897 5 3D947 5 95 69429A95C45123456789ABCD9EF5C237CD5C45753C945CA5475 C53E345C5)* 9E7 "7447237'5C4C45C5$%&& 387577AA3A534C3 3C5C5477 UNIVERSITAT ROVIRA I VIRGILI THE CALCULATION OF THE THERMAL DEPENDENCY OF THE MAGNETIC SUSCEPTIBILITY IN EXTENDED SYSTEMS WITH AB INITIO ELECTRONIC STRUCTURE PARAMETERS Igor Negodaev ISBN:978-84-694-2171-0/DL:T. 1032-2011 UNIVERSITAT ROVIRA I VIRGILI THE CALCULATION OF THE THERMAL DEPENDENCY OF THE MAGNETIC SUSCEPTIBILITY IN EXTENDED SYSTEMS WITH AB INITIO ELECTRONIC STRUCTURE PARAMETERS Igor Negodaev ISBN:978-84-694-2171-0/DL:T. 1032-2011 123456789A8B84CD EFBF8FAC87FC5F77F8578F65FCACFB8F8789FB8F DDDC89FB8FD5C89FB8F49F548F6F5F45C8FC2C89F 4FCDFC8DDF DCF5F77FEFC43FB FD8D5DFF5DF7757F49F F 584 F 98 F F !8 F 6D8 FA9428 F 49 F 25B884D8F DDDC428 F DF B5DD78 F C5 F 588DCBC8 F E F 677 F 488 F 5A8C F C8F 8DF5F25775C54DF49FEF6DF54589F49F78D89FC5F653F4F C8FA5F EF6579F738FC5FC43FF"59F#F65F4C59289FB8FC5F C824A F $4CB F 8BDC F !C F 8%88428 F 6D F 8F 4C88DC4AF49FD87F EF7D5FC43F77FC8F58DD5DF5F8CB84CF5FC8F877F D87F928DF49FDAA8DC54D&FF'F8A85FF"5D8F'F (578CFF14C54F59)A8*F5C8FF'F14A87DF+7FF 144F'F75C8CFF,8F-#8*FF78DF.5FF"54FEA7FF "5D8F'487F2CF E F B F 498C89 F C5 F C8 F 8578 F 8D54D78 F 5 F C8 F 45B7F 42C544A F 5 F C8 F 25B78% F 5A4DB F 5 F C8 F 98CB84C& F "5D/F 0C* F 17D849 F 'D F '5D8D F 278* F '5845 F 35749 F 1785F DC4F59)A8*F144F.84A8DF'C4F49F5C8FB8B8DF 5FC8FDCF 477FEF6579F738FC5FC43F77FBF25778A8DF65F8789F B8 F 6C F C8 F 877 F 698 F 4A8 F 5 F 578BD F 5B F $4CBF 8BDC FC5FC74F 49F6CFD824AF5F225BB59C54F4F !A54&F-F475F697F178C5F57974F178%F5B4A5F/BF '28 F 34423 F '828 F 9 F !C87 F '8 F 88A95 F 9F !553CFF8D4F5B5F69F14C545F"54F9CFB#4F 47842F,8F125F.84+B)F'C5877F854F1A95F6:F 178A8C UNIVERSITAT ROVIRA I VIRGILI THE CALCULATION OF THE THERMAL DEPENDENCY OF THE MAGNETIC SUSCEPTIBILITY IN EXTENDED SYSTEMS WITH AB INITIO ELECTRONIC STRUCTURE PARAMETERS Igor Negodaev !D F 653 F 6579 F 45C F 8F 5DD78F 6C5C F C8 F D5CF 49F ISBN:978-84-694-2171-0/DL:T. 1032-2011 8425A8B84C F 5 F B F 87589 F 84CD F B7 F 49 F 849DF ;<=<>?@ F A<? 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CCC-EDC688AF2CFCA74C82FABF9#C98B84A4B D+4 CCC-EC6F9A8AF28C2FB8AF2 D-D CCCCCC-EEDC&4B9AF2CFCA74C8A4B8 D-D CCCCCC-EEC6F9A8AF28C34A8 D-+ CCC-EC4AC823C3F2 D-- CCC-E+C6F2F2 D-4 CCC-E-C44B424 D$D 6F2F2 D$ 22454 D$4 CCC2245CD D.D 442 D.- !"8AF2 DD UNIVERSITAT ROVIRA I VIRGILI THE CALCULATION OF THE THERMAL DEPENDENCY OF THE MAGNETIC SUSCEPTIBILITY IN EXTENDED SYSTEMS WITH AB INITIO ELECTRONIC STRUCTURE PARAMETERS Igor Negodaev ISBN:978-84-694-2171-0/DL:T. 1032-2011 1 UNIVERSITAT ROVIRA I VIRGILI THE CALCULATION OF THE THERMAL DEPENDENCY OF THE MAGNETIC SUSCEPTIBILITY IN EXTENDED SYSTEMS WITH AB INITIO ELECTRONIC STRUCTURE PARAMETERS Igor Negodaev ISBN:978-84-694-2171-0/DL:T. 1032-2011 123456789 AB57CDEF5CB 9 UNIVERSITAT ROVIRA I VIRGILI THE CALCULATION OF THE THERMAL DEPENDENCY OF THE MAGNETIC SUSCEPTIBILITY IN EXTENDED SYSTEMS WITH AB INITIO ELECTRONIC STRUCTURE PARAMETERS Igor Negodaev ISBN:978-84-694-2171-0/DL:T. 1032-2011 UNIVERSITAT ROVIRA I VIRGILI THE CALCULATION OF THE THERMAL DEPENDENCY OF THE MAGNETIC SUSCEPTIBILITY IN EXTENDED SYSTEMS WITH AB INITIO ELECTRONIC STRUCTURE PARAMETERS Igor Negodaev 26 8 5ED 8 C 8 3B65 8 8 CB6 8 C 8 526 8 4C753B5 8 6D 8 C8 ISBN:978-84-694-2171-0/DL:T. 1032-2011 BC3D38F6BF682683F2666B58C8B6535C78B85286D8 376 8 EFF6E 8 3446D 8 B 8 3B 8 3763 8 C 8 2E3B 8 3F55 8 3BD8 35673 8 52 8 D676B5 8 3B65F 8 47C46756 8 376 8 D6 8 E6D 8 B8 F6BF683BD8BDE578 2683B65F8C6FE636D83567383768EE38C76D8 52 8 C6FE37 8 FC466 8 C7 8 656BD6D 8 57EF5E76 8 C 8 D676B58 D6BCB35 8 3BD 8 C56B 8 236 8 573B5CB 8 653 8 !" 8 35C 8 38 3B65F 8 56 8 #B6 8 C 8 526 8 $6 8 3F5C7 8 5C 8 EBD6753BD 8 3B65F8 47C467568852686F23B68B5673F5CB86566B843733B65F8CB8 B5676D356D887DB83BD8C8D33B65F8B35E768%7C838 F6B5F84CB58C86852687635CB8C852682CB83B6583BD8 D676B5 8 F2373F5675F 8 EF2 8 3 8 546 8 3BD 8 3CEB5 8 C 8 3BD8 6C657F 8 43736567 8 3BD 8 FCC7DB35CB 8 F2373F5675F 8 3CB8 C5267 8 376 8 B56765B 8 5C 8 5ED 8 C52 8 52B 8 64676B538 56F2B&E6 8 3BD 8 526C765F3 8 3447C3F26 8 5C 8 F37 8 526 8 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F3B868FCBD676D838D638CD685685C83B8B258B85268 ISBN:978-84-694-2171-0/DL:T. 1032-2011 6F23B8C85268FCE4B8%758C8385267686583B86BC7CE8 737 8 C 8 B52616D 8 FC466 8 52 8 5C 8 1E AA" 8 CB 8 FCE46D8 527CE2 8 3 8 D33B65F 8 7D6 8 26 8 32C75 8 C 8 5266 8 FC4668 37683B65F38F2373F56716D8C5883B65F8EF64558 63E766B5 8 !C76C67 8 526 8 66F57CBF 8 57EF5E76 8 C 8 DBEF6378 1E AA" 8 FC466 8 8 3C 8 463 8 526 8 1E AA" 8 4 8 +D 58 66F57CBF8 FCBE735CB 8 23 8 CB 8 CB6 8 EB4376D 8 66F57CB 8 2F2 8 66F568 4685268526C765F38576356B5 5969987C6678FC4E535CB88 BC587657F56D85C81E AA"8DBEF6378FC466886F6B58D66C46B58 F6376D 8 526 8 3 8 5C 8 656BD 8 526 8 344F35 8 C 812 3 4546473 FC4E535CB3857356685C8FC4668528C768FC4F356D8!8 CB99+8 268C6FE636D83B65F8356738F3B868EDD6D8 B5C 8 5C 8 7CE4 8 26 8 CD6BCB3 8 F36 8 764766B5 8 CF36D8 B6C6FE683B6583BD8B6F23B83B658'567B3568 526 8 573D5CB3 8 3B65F 8 56 8 236 8 3 8 4353 8 9, 8 , 8 C7 8 +, 57EF5E76 8 ' 8 46F3 8 E7CE4 8 8 FCB55E56D 8 8 526 8 5C D6BCB38C335C7D6D8B65C7$8C8!82676852683B65F8 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I VIRGILI THE CALCULATION OF THE THERMAL DEPENDENCY OF THE MAGNETIC SUSCEPTIBILITY IN EXTENDED SYSTEMS WITH AB INITIO ELECTRONIC STRUCTURE PARAMETERS Igor Negodaev 981234546478652BCD ISBN:978-84-694-2171-0/DL:T. 1032-2011 123234567489ABC7D74EFD74BF7484A7D69 6 8 BE 8 526 8 BD5 8 C6 8 D6C 8 A11 8 652BC 8 C6E6D 8 5268 5FBE735B38D43F6 3D852681B46568F56843F681 !98 "2D 8 3F56 8 D43F6 8 D 8 667356C 8 # 8 C6E 8 52766 8 D#D65D 8 BE8 B7#53D$8 52683F568B7#53D8 3768 CB#8 BFF46C8 B7#53D8838 5268FBE735BD8BE852685FBE735B3836%EF5B&85268 B7#53D8523587638BFF46C8838526818FBE735BD83768 'B 8 3D 8 753 8 B7 8 D6FBC37 8 B7#53D& 8 E3! 8 E7B 8 526 8 D65 8 BE8 3F568B7#53D83C85268FB776D4BC8#678BE866F57BD8385268 4BDD#6 8 FBE735BD 8 376 8 667356C 8 5235 8 376 8 FB435#6 8 528 526 8 D4 8 54F5 8 3C 8 526 8 D4353 8 D657 8 BE 8 526 8 66F57BF8 D5356 8 #6 8 D5C6C 8 "26 8 C6D4763C 8 4B4375 8 BE 8 526 8 118 652BCD 8 D 8 4375 8 C6 8 5B 8 526 8 3C3536D 8 BE 8 526 8 1! 8 2F28 6D76D 8 47B46756D 8 BE 8 373F6 8 5B 8 3F56 8 B7#53 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