Теоретические исследования физических свойств наноструктур на поверхности меди (1104928), страница 3
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 ñëó÷àå Pd3, ìàãíèòíûå ìîìåíòû öåíòðàëüíûõ è êðàéíèõ àòîìîâ î÷åíü ìàëû, 0.3 µB è 0.1 µB ñîîòâåòñòâåííî. Ìàãíèòíûå ìîìåíòû êðàéíèõ àòîìîâ óìåíüøåíû èççà âçàèìîäåéñòâèÿ ñ ýëåêòðîäàìè.Àíàëèç ðàñïðåäåëåíèÿ çàðÿäà â Pd3 ïîêàçûâàåò, ÷òî ñóùåñòâîâàíèå ìàãíèòíûõ ìîìåíòîâ ïðîèñõîäèò âñëåäñòâèå sd ãèáðèäèçàöèè, êîòîðîå ðåç16èñ. 4:Ìàãíåòèçì â íàíîêîíòàêòàõ èç ïàëëàäèÿ.êî óìåíüøàåò êîëè÷åñòâî d ýëåêòðîíîâ âîêðóã àòîìà ïàëëàäèÿ. Íàøèðàñ÷åòû ïîëíîé ýíåðãèè äëÿ Pd3 ïîêàçàëè, ÷òî ðàçíèöà ìåæäó åððîìàãíèòíûì è ïàðàìàãíèòíûì ñîñòîÿíèåì âñåãî ëèøü 6 meV è íåìàãíèòíîå ñîñòîÿíèå ÿâëÿåòñÿ áîëåå ñòàáèëüíûì.
Ïðèíèìàÿ âî âíèìàíèå òîòàêò, ÷òî íàíîêîíòàêòû ÿâëÿþòñÿ ìåòàñòàáèëüíûìè ñèñòåìàìè [3℄, äàæå ñëàáûå ñòðóêòóðíûå èçìåíåíèÿ, óâåëè÷åíèå òåìïåðàòóðû èëè äðóãèåèçìåíåíèÿ â ñèñòåìå ìîãóò ïðèâåñòè êîíòàêò èç íåìàãíèòíîãî ñîñòîÿíèÿ â ìàãíèòíîå ñîñòîÿíèå è íàîáîðîò. Ìàãíèòíûé ìîìåíò íà öåíòðàëüíîì àòîìå Rh3 íàíîêîíòàêòà ðàâåí 1.47 µB , à ìàãíèòíûé ìîìåíò àòîìîââ áëèçîñòèîò ýëåêòðîäîâ óìåíüøàåòñÿ äî 0.38 µB , ÷òî â ÷åòûðå ðàçàìåíüøå ïî ñðàâíåíèþ ñ ìîìåíòîì íà öåíòðàëüíîì àòîìå.
Àòîìíûå ðåëàêñàöèè è âçàèìîäåéñòâèå ñ ýëåêòðîäàìè, ïðèâîäÿò ê íåîäíîðîäíîìóðàñïðåäåëåíèþ ìàãíèòíûõ ìîìåíòîâ â êîíòàêòå. Ýíåðãèÿ åððîìàãíèòíîãî êîíòàêòà íà 0.2 eV ìåíüøå ÷åì ýíåðãèÿ ïàðàìàãíèòíîãî êîíòàêòà.17ÎÑÍÎÂÍÛÅ ÅÇÓËÜÒÀÒÛ È ÂÛÂÎÄÛ1. àçðàáîòàí ìåòîä, áàçèðóþùèéñÿ íà îñíîâíûõ ïðèíöèïàõ êâàíòîâîé ìåõàíèêè, êîòîðûé ïîçâîëÿåò èññëåäîâàòü ñòðóêòóðíûå ýëåêòðîííûå è ìàãíèòíûå ñâîéñòâà êëàñòåðîâ, íàíîïðîâîäîâ è íàíîêîíòàêòîâ.2.
Äëÿ êëàñòåðîâ êîáàëüòà íà ïîâåðõíîñòè è ïîãðóæåííûõ â ïîâåðõíîñòü Cu(001) áûëè ðàññ÷èòàíû ìàãíèòíûå õàðàêòåðèñòèêè: îðáèòàëüíûé ìàãíèòíûé ìîìåíò, ýíåðãèÿ ìàãíèòíîé àíèçîòðîïèè è ñïèíîâûé ìàãíèòíûé ìîìåíò. Óñòàíîâëåíî, ÷òî ïîãðóæåíèå êëàñòåðàêîáàëüòà â ìåäíóþ ïîâåðõíîñòü óìåíüøàåò ïî÷òè â äâà ðàçà ìàãíèòíóþ ýíåðãèþ àíèçîòðîïèè è äåëàåò ðàñïðåäåëåíèå îðáèòàëüíûõìîìåíòîâ áîëåå îäíîðîäíûì.3. Óñòàíîâëåíî, ÷òî àòîìíûå ðåëàêñàöèè â ïîãðóæåííûõ êëàñòåðàõêîáàëüòà çíà÷èòåëüíî óìåíüøàþò çíà÷åíèÿ ýíåðãèè ìàãíèòíîéàíèçîòðîïèè, îðáèòàëüíûå è ñïèíîâûå ìàãíèòíûå ìîìåíòû.4. Âûÿâëåíû èçìåíåíèÿ ñòðóêòóðíûõ ñâîéñòâ ìåäíûõ íàíîêîíòàêòîâïðè èõ óäëèíåíèè è óñòàíîâëåíî ÷òî ñâÿçü â êîíòàêòàõ ñèëüíåé ÷åìâ êðèñòàëëå.
Íàéäåíà âçàèìîñâÿçü ìåæäó ñòðóêòóðíûìè è ýëåêòðîííûìè ñâîéñòâàìè ìåòàëëè÷åñêèõ êîíòàêòîâ.5. Ïîëó÷åíà êîððåëÿöèÿ ìåæäó ñòðóêòóðíûìè, ýëåêòðîííûìè è ìàãíèòíûìè ñâîéñòâàìè íàíîêîíòàêòîâ 3d è 4d ìåòàëëîâ. Íà ïðèìåðåêîíòàêòîâ Pd è Rh ïîêàçàíà âîçìîæíîñòü ìàãíåòèçìà â 4d íàíîêîíòàõ, îáóñëîâëåííîå sd ãèáðèäèçàöèåé.18ÑÏÈÑÎÊ ÏÓÁËÈÊÀÖÈÉ ÏÎ ÒÅÌÅ ÄÈÑÑÅÒÀÖÈÈ1.
V.S. Stepanyuk, P. Bruno, A.L. Klavsyuk, A.N. Baranov, W. Hergert,A.M. Saletsky, I. Mertig, Struture and quantum efets in atomi-sizedontats, Phys. Rev. B 69, 033302 (2004).2. S. Pik, V.S. Stepanyuk, A.L. Klavsyuk, L. Niebergall, W. Hergert,J. Kirshner, P. Bruno, Magnetism and struture on the atomi sale:Small obalt lusters in Cu(001), Phys. Rev. B 70, 224419 (2004).3. Stepanyuk, A.L.
Klavsyuk, W. Hergert, A.M. Saletsky, P. Bruno,I. Mertig, Magnetism and struture of atomi-size nanoontats,Phys. Rev. B 70, 195420 (2004).4. A.L. Klavsyuk, V.S. Stepanyuk, W. Hergert, A.M. Saletsky, P.Bruno, I. Mertig, Struture and eletroni states in Cu nanoontats,Surfae Siene, 566-568, 944-948 (2004).5.
H.L. Meyerheim, V.S. Stepanyuk, A.L. Klavsyuk, E. Soyka,J. Kirshner, Struture and atomi interations at the Co/Pd(001)interfae: Surfae x-ray diration and atomi-sale simulations, Phys.Rev. B 72, 113403 (2005).6. V.S. Stepanyuk, A.L. Klavsyuk, L. Niebergall, P. Bruno, End eletronistates in Cu hains on Cu(111): Ab initio alulations, Phys. Rev. B72, 153407 (2005).7. V.S. Stepanyuk, A.L. Klavsyuk, L. Niebergall, A.M. Saletsky,W.
Hergert, P. Bruno, Ab Initio approah for atomi relaxation in19supported magneti lusters, Phase Transitions, 78, 61 (2005).8. R.Z. Huang, V.S. Stepanyuk, A.L. Klavsyuk, W. Hergert, P. Bruno,J. Kirshner, Atomi relaxations and magneti states in a single-atomtunneling juntion, Phys. Rev. B 73, 153404 (2006).9. M. Czerner, A. Bagrets, V.S. Stepanyuk, A.L.
Klavsyuk, I. Mertig,Parity osillation and Relaxation in Monatomi Copper Wires, Phys.Rev. B, 74, 115108 (2006).10. V.S. Stepanyuk, P. Bruno, A.L. Klavsyuk, A.N. Baranov, W. Hergert,I. Mertig, Atomi bridges: struture, eletroni and magnetiproperties, Proeedings of the Spring Meeting of German PhysialSoiety, Dresden, 2003, p.
347.11. A.L. Klavsyuk, A.N. Baranov, V.S. Stepanyuk, P. Bruno, W. Hergert,I. Mertig, Struture and magneti properties of nanoontats,Proeedings of the Spring Meeting of German Physial Soiety,Dresden, 2003, p. 302.12. I. Mertig, A. Bagrets, N. Papanikolaou, M. Czerner, V.S. Stepanyuk,A.L.
Klavsyuk, A.N. Baranov, W. Hergert, Stability and transport ofnanoontats: Ab initio desription, Proeedings of the Spring Meetingof German Physial Soiety, Dresden, 2003, p. 244.13. A.L. Klavsyuk, A.N. Baranov, V.S. Stepanyuk, W. Hergert, P. Bruno,I. Mertig, Quantum eets in atomsized ontats, Proeedings of theSpring Meeting of German Physial Soiety, Regensburg, 2004, p. 317.2014. M. Czerner, A. Bagrets, V.S. Stepanyuk, A.L.
Klavsyuk, I. Mertig,Transport in nanowires: An ab initio desribtion, Proeedings of theSpring Meeting of German Physial Soiety, Berlin, 2005, p. 24(MA).15. A.L. Klavsyuk, V.S. Stepanyuk, L. Niebergall, A.M. Saletsky,W. Hergert, P. Bruno, Ab initio approah for atomi relaxation insupported magneti lusters, Proeedings of the Spring Meeting ofGerman Physial Soiety, Berlin, 2005, p. 60(O).ÖÈÒÈÓÅÌÀß ËÈÒÅÀÒÓÀ1. V.S. Stepanyuk, D.V.
Tsivlin, D. Sander, W. Hergert, J. Kirshner,Mesosopi senario of strain-relief at metal interfaes, Thin Solid Films428, 1-5 (2003).2. V.S. Stepanyuk, D.I. Bazhanov, A.N. Baranov, W. Hergert,P.H. Dederihs, J. Kirshner, Strain relief and island shape evolutionin heteroepitaxial metal growth, Phys. Rev. B 62, 15398 (2000).3. N. Agrait, A.L. Yeyati, J.M. van Ruitenbeek, Quantum properties ofatomisized ondutors, Phys. Rep. 377, 81 (2003).21.
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