 ⿥㜞ㅦ╙৻ේℂ㔚ሶ⁁ᘒ⸘▚ࠦ࡯࠼ߩ㐿⊒ߣᔕ↪
ᩉỈ዁ 1,2, ↰ਯ㔐 2,ᧁ㦮ᩕᐕ 2, Ⓑ၂⠹ม 2, ᫪Ꮉ⦟ᔘ 21℄⃿ᄢቇℂቇㇱ, 2 ᄢ㒋ᄢቇᄢቇ㒮Ꮏቇ⎇ⓥ⑼✜⸒
⥄േゞឃࠟࠬᵺൻ⸅ᇦߢߪ‫⾆ߩ࡞࡯ࠤࠬࡁ࠽ޔ‬㊄ዻᓸ☸ሶࠍ㉄ൻ‛ߦᜂᜬߒߡ↪޿ࠆ‫ߒ߆ߒޕ‬ߥ߇ࠄ㜞᷷ߩឃࠟࠬߦᦑߐࠇࠆߚ߼ߦ‫ޔ‬ᓸ☸ሶ߇ᾲ⊛ំേࠍฃߌ‫ޔ‬ᓢ‫ߦޘ‬ዊߐߥᓸ☸ሶ߆ࠄᄢ߈
ߥ☸ሶ߳ߣᚑ㐳ߒ‫⸅ޔ‬ᇦ૞↪ࠍᜬߟ⴫㕙Ⓧߩૐਅߦࠃࠅ⸅ᇦᕈ⢻߇ഠൻߔࠆߎߣ߇ᄢ߈ߥ໧㗴ߢ޽ࠆ‫⾆ޕ‬㊄ዻᓸ☸ሶࠍࡍࡠࡉࠬࠞࠗ࠻㉄ൻ‛ߦᜂᜬߔࠆߎߣߦࠃߞߡߎߩᾲഠൻࠍ഍⊛ߦᛥ೙ߔࠆߎߣ߇น⢻ߢ޽ࠆߎߣ߇࠳ࠗࡂ࠷ࠣ࡞࡯ࡊߦࠃߞߡႎ๔ߐࠇߚ 1)‫ޕ‬ᚒ‫࠻ࠗࠞࠬࡉࡠࡍߦߢ߹ࠇߎߪޘ‬ᜂᜬ⾆㊄ዻ⸅ᇦߩ⥄Ꮖౣ↢ᯏ᭴ࠍ╙৻ේℂࠪࡒࡘ࡟࡯࡚ࠪࡦ
ߣᾲജቇ⸘▚ࠍ⚵ߺวࠊߖࠆߎߣߦࠃࠅ⸃᣿ࠍㅴ߼ߡ߈ߚ‫ޕ‬2-4)㧚ߐࠄߦ‫ޔ‬ᓧࠄࠇߚ⍮⷗ࠍరߦ‫ޔ‬ࠃࠅᦸ߹ߒ޿⥄Ꮖౣ↢૞↪ࠍᜬߟ⸅ᇦ‫⾆ߦ․ޔ‬㊄ዻᓸ☸ሶߩන૕ߢ޽ࠆࡍࡠࡉࠬࠞࠗ࠻㉄ൻ‛ߩត⚝߽ⴕߞߡ߈ߚ 5)‫ޕ‬੹ᓟߩᣂ⥝࿖ߦ߅ߌࠆ⥄േゞᏒ႐ߩ᜛ᄢ‫ޔ‬వㅴ࿖ߦ߅ߌࠆឃࠟࠬⷙ೙ߩᒝൻ╬ࠍ⠨߃ࠆߣ‫⾆ޔ‬㊄ዻߩ૶↪ࠍ഍⊛ߦᷫࠄߒߚࠃࠅ㜞ᕈ⢻ߥឃࠟࠬ⸅ᇦߩ㐿⊒߇ᦸ߹ࠇࠆ‫ޕ‬㜞ଔߥ⾆㊄ዻࠍ↪޿ߥ޿⸅ᇦߣߒߡ㌃㉄ൻ‛⸅ᇦ߇᦭ᦸߢ޽ࠆߎߣ߇ᜰ៰ߐࠇߡ޿ࠆ 6-8)‫⎇ᧄޔߢߎߘޕ‬ⓥߢߪ㌃ࠍ↪޿ߚ⥄Ꮖౣ↢ᯏ᭴ࠍᜬߟ⸅ᇦߩ㐿⊒ࠍ⋡ᜰߒߡ‫৻╙ޔ‬ේℂᾲജቇ⸘▚ߦࠃࠆ⎇ⓥࠍⴕߞߚ 9)‫ޕ‬Cu ♽ࠗࡦ࠹࡝ࠫࠚࡦ࠻⸅ᇦߩᣂߚߥน⢻ᕈࠍត⚝ߔࠆߚ߼ߦ‫ޔ‬㌃㉄ൻ‛ߣߒߡ቟ቯߥ‫ࡠࡍ࡯ࡗࠗ࡟ޔ‬ࡉࠬࠞࠗ࠻᭴ㅧࠍᜬߟ㉄ൻ‛ߩ቟ቯᕈߣ㉄ൻ࡮ㆶర⁁ᘒߩ⋧࿑ࠍ‫৻╙ޔ‬ේℂᾲജቇᴺࠍ↪޿ߡ૞ᚑߔࠆߎߣࠍ⹜ߺߚ‫⎇ᧄޔߢ߹ࠇߎޕ‬ⓥࠣ࡞࡯ࡊߢߪ᭽‫㉄࠻ࠗࠞࠬࡉࡠࡍߥޘ‬ൻ‛ߩᲣ૕‫ࠃ߅ޔ‬߮⾆㊄ዻߩᦧࠊࠅߣߥࠅ߁ࠆ㊄ዻ⸅ᇦߩត⚝ࠍⴕߞߚ߇‫ޔ‬ℂ⺰⸘▚ߦࠃࠆ⚿ᨐ߇ታ㛎ߣ㘩޿㆑޿ࠍ↢ߓࠆ߽ߩ߇޽ࠆ‫ ߫߃଀ޕ‬NOx ㆶర⢻ജ߽Ყセ⊛ᦼᓙߢ߈‫౉ޔ‬ᚻߒ߿ߔ޿ Cu ㊄ዻߦߟ޿ߡ‫ޔ‬᭽‫ߥޘ‬Უ૕ࡍࡠࡉࠬࠞࠗ࠻ਛ߳ߩ࿕ṁ-ᨆ಴⁁ᘒࠍ⸘▚ߒߚ⚿ᨐ‫⃻ޔ‬ታ⊛ߥ㉄⚛ಽ࿶ਅߦ߅޿ߡ
Cu ߪᲣ૕ࡍࡠࡉࠬࠞࠗ࠻ߢ޽ࠆ LaFeO䋳ਛߦ࿕ṁߒ߿ߔ޿⚿ᨐߣߥߞߚ‫ޔࠄ߇ߥߒ߆ߒޕ‬ታ㛎⊛ߦߪᨆ಴ߒߚᓟߦౣ࿕ṁߔࠆߩ߇࿎㔍ߢ޽ࠆߎߣ߇ႎ๔ߐࠇߡ޿ࠆ‫ߩߎޕ‬႐ว‫㉄ޔ‬ൻ㔓࿐᳇ߦ߅޿ߡߪ Cu ࠍ฽߻ࡍࡠࡉࠬࠞࠗ࠻ߢߪ቟ቯߦሽ࿷ߒ߿ߔ޿ La2CuO4 ╬‫ࠆߥ⇣ޔ‬᭴ㅧߩ㉄ൻ‛ࠍᒻᚑߒߡߒ߹߁ߚ߼ߛߣ⠨߃ࠄࠇࠆ‫ ߪߢ߹ࠇߎޔ߼ߚߩߘޕ‬ABO3 ဳࡍࡠࡉࠬࠞࠗ࠻Უ૕ߦߟ޿ߡ⠨߃ࠄࠇߡ߈ߚ߇‫ޔ‬ᣂߚߦ A2BO4 ဳࡍࡠࡉࠬࠞࠗ࠻᭴ㅧࠍ߽ߞߚᣂⷙࠗࡦ࠹࡝ࠫࠚࡦ࠻⸅ᇦߩ㐿⊒ߩ᦭ലᕈ߇㜞޿ߣᕁࠊࠇࠆ‫৻╙ޔߢߎߘޕ‬ේℂ⸘▚ᚻᴺߦᾲജቇ⊛ߥലᨐࠍขࠅ౉ࠇߚ⸘▚ᯏࠪࡒࡘ࡟࡯࡚ࠪࡦࠍ↪޿ߡ‫ޔ‬A2BO4 ဳࡍࡠࡉࠬࠞࠗ࠻ࠍᲣ૕ߣߒߡ‫⾆ޔ‬㊄ዻߩઍᦧߣߒߡ Cu ㊄ዻࠍ↪޿ߚࠗࡦ࠹࡝ࠫࠚࡦ࠻⸅ᇦߦߟ޿ߡ⒳‫߮ࠃ߅▚⸘ߩޘ‬⠨ኤࠍ㐿ᆎߒߚ‫ޕ‬㌃ࠍ฽߻࡟ࠗࡗ࡯ࡍࡠࡉࠬࠞࠗ࠻ߣߒߡઍ⴫⊛ߥ La2CuO4 ߦߟ޿ߡ⹦⚦ߥ⎇ⓥࠍⴕ޿‫ޔ‬㔚ሶࠬࡍࠢ࠻࡞ߦߟ޿ߡߪGGA ࠍ↪޿ࠆߣࡃࡦ࠼ࠡࡖ࠶ࡊࠍㆊዊ⹏ଔߔࠆ߽ߩߩ‫↢ߩߘޔ‬ᚑࠛࡀ࡞ࠡ࡯╬‫ޔ‬቟ቯᕈߦߟ޿ߡߪ♖ᐲ⦟ߊౣ⃻ߢ߈ࠆߎߣ߇᣿ࠄ߆ߣߥߞߚ‫ޔߢߎߘޕ‬GGA ߦၮߠ޿ߡ᭽‫ࠬࡉࡠࡍ࡯ࡗࠗ࡟ߥޘ‬ࠞࠗ࠻᭴ㅧࠍᜬߟ㉄ൻ‛ࠍᲣ૕ߣߒߡ‫ޔ‬Cu ߩ࿕ṁᨆ಴ߦ㑐ߔࠆᝄࠆ⥰޿ࠍ╙৻ේℂᾲജቇᴺߦࠃࠅ⸘▚ߒߚ‫ޕ‬⸘▚ᚻᴺ⸘ ▚ ߦ ߪ ᄢ 㒋 ᄢ ቇ ࠣ ࡞ ࡯ ࡊ ߢ 㐿 ⊒ ߒ ߡ ޿ ࠆ STATE-Senri (Simulation Tool for AtomTechnology) ࠍ ↪ ޿ ߚ ‫ ⎇ ᧄ ޕ‬ⓥ ߢ ㅀ ߴ ࠆ ో ߡ ߩ ⸘ ▚ ߪ ╙ ৻ ේ ℂ ⸘ ▚ ࡄ ࠶ ࠤ ࡯ ࠫ 䇸 STATE(Simulation Tool for Atom TEchnology)䇹ࠍ↪޿ߡⴕߞߚ‫᧲ߪ࠼࡯ࠦߩߎޕ‬ർᄢቇࠨࠗࡃ࡯ࠨࠗࠛࡦࠬ࠮ࡦ࠲࡯ߣߩ౒ห⎇ⓥߦࠃࠅ NEC SX-9 ਄ߢߩ࠴ࡘ࡯࠾ࡦࠣࠍⴕ޿‫ࠅߥ߆ޔ‬ല₸⊛ߦਗ೉⸘▚߇ⴕࠊࠇࠆ᭽ߦߥߞߡ߈ߡ޿ࠆ‫ޕ‬ኒᐲ᳢㑐ᢙℂ⺰(DFT) ߦၮߠ߈‫ޔ‬GGA ߢ੤឵⋧㑐ࠛࡀ࡞ࠡ࡯ࠍㄭૃߒߚ‫ߚ߹ޕ‬ේሶᩭઃㄭߩౝᩭㇱಽߩࡐ࠹ࡦࠪࡖ࡞ߪ޽ࠆࠞ࠶࠻ࠝࡈඨᓘࠃࠅᄖ஥߇ᱜߒߊౣ⃻ߐࠇࠆ࠙࡞࠻࡜࠰ࡈ࠻ᡆࡐ࠹ࡦࠪࡖ࡞ࠍ↪޿‫ޔ‬ᵄേ㑐ᢙߪᐔ㕙ᵄၮᐩ↪޿ߡዷ㐿ߐࠇࠆ‫ޕ‬ᐔ㕙ᵄߩࠞ࠶࠻ࠝࡈߪ 25Ry‫ޔ‬㔚ሶኒᐲߩࠞ࠶࠻ࠝࡈߪ‛⾰ߦᔕߓߡ 225Ry,400Ry ࠍ↪޿ߡ޿ࠆ‫ޕ‬ฦ‫ޔ޿↪ࠍ࡞࠺ࡕߩࠢ࡞ࡃߪߦ▚⸘ߩ⾰‛ߩޘ‬ᩰሶቯᢙ‫ޔ‬᭴ㅧ‫ޔ‬ේሶ㈩೉‫⏛ޔ‬ᕈߩᖱႎߪ࿁᛬ታ  㛎╬߆ࠄᓧࠄࠇߚታ㛎୯ࠍ⺰ᢥ߆ࠄෳᾖߒߚ‫⚛㉄ߚ߹ޕ‬ಽሶߪൻቇࡐ࠹ࡦࠪࡖ࡞ߩၮḰ߇ว߁ࠃ߁ߦቅ┙ಽሶߢ⸘▚ߒߚ‫ޕ‬A2BO4 ဳࡍࡠࡉࠬࠞࠗ࠻ߩ B ࠨࠗ࠻ߦ⾆㊄ዻ߇࿕ṁߔࠆ႐วߪ‫࠾࡙ޔ‬࠶࠻࠮࡞ਛߩ B ࠨࠗ࠻ߩේሶߩ৻ߟࠍ⾆㊄ዻߦ⟎឵ߔࠆߎߣߦࠃߞߡౣ⃻ߒߡ޿ࠆ‫⾆ߚ߹ޕ‬㊄ዻࠍ⟎឵ߒߡ߽ᩰሶቯᢙߪరߩᲣ૕‛⾰ߩታ㛎୯ߢ⛔৻ߒ⵬ᱜߪⴕࠊߥ߆ߞߚ‫ޕ‬୘‫ߩޘ‬ㆫ⒖㊄ዻ㉄ൻ‛ߩ᭴ㅧᦨㆡൻ⸘▚ߪ NEC-SX9 ߩ㧝ࡁ࡯࠼ࠍ↪޿ߡᢙᣣ⒟ᐲߢ⚳ੌߔࠆ߇‫ޔ‬Უ૕ߩㆫ⒖㊄ዻ
㉄ൻ‛ࠍ ABO3 ဳߣ A2BO4 ဳߩⶄᢙ⠨ᘦߒߚߚ߼ᢙචㅢࠅߩ⸘▚ࠍታⴕߔࠆᔅⷐ߇޽ࠆ‫ޕ‬㧚⚿ᨐߣ⠨ኤ
La2CuO4, La2NiO4, La2CoO4, Sr2MnO4, Sr2TiO4, Sr2VO4 Sr2CrO4, Ca2MnO4ߩฦ࡟ࠗࡗ࡯ࡍࡠ
ࡉࠬࠞࠗ࠻ࠍᲣ૕ߣߒߡ‫㉄ߩࠄࠇߎޔ‬ൻ‛ਛ߳ߩ㌃ේሶߩ࿕ṁᨆ಴⁁ᘒࠍ⎇ⓥߒߚ‫ޕ‬ታ㛎⚿ᨐࠍ࿑㧝ߦ␜ߔ‫ޕ‬ߎߩ࿑ߢߪ, ᮮゲߪ㉄⚛ߩൻቇࡐ࠹ࡦࠪࡖ
࡞, ❑ゲߪ, ㊄ዻ㌃ࠍၮḰߣߒߡ, ㌃߇㉄ൻ‛ਛߦ࿕ṁߒߚߣ߈ߩ⋧ኻ⊛ߥࠛࡀ࡞ࠡ࡯
ࠍ␜ߒߡ޿ࠆ. ߎߩ࿑߆ࠄࠊ߆ࠆࠃ߁ߦ
La2CuO4, ߅ࠃ߮, La2CoO4ࠍᲣ૕ߣߔࠆߣ,Cu㊄ዻ߇ᨆ಴ߔࠆߩߪ߆ߥࠅૐ޿㉄⚛ߩൻቇࡐ࠹ࡦࠪࡖ࡞㔓࿐᳇ਅߢ޽ࠅ, ㅢᏱߩ㔓࿐᳇ߢߪㆶరߒߦߊ޿ߎߣࠍ␜ߒߡ޿ࠆ‫৻ޕ‬ᣇ‫ޔ‬Sr2MnO4, ߅ࠃ߮, Ca2MnO4ࠍᲣ૕ߣߔ
ࠆߣ‫ޔ‬ㅒߦ㉄ൻ‛ਛߦ࿕ṁߔࠆߎߣ߇㔍ߒ޿ߎߣ߇ࠊ߆ࠆ‫ޕ‬La2NiO4, Sr2VO4, Sr2CrO4,߅ࠃ߮, Sr2TiO4 ࠍᲣ૕㉄ൻ‛ߣߔࠆߣ‫ߘޔ‬ߩਛ㑆⊛ߥ⁁ᴫߢ࿕ṁ-ᨆ಴ࠍ➅ࠅ㄰ߔߣ⠨߃ࠄࠇ‫⸅࠻ࡦࠚࠫ࡝࠹ࡦࠗޔ‬ᇦߣߒߡߪ᦭ᦸ
࿑㧝. ࡟ࠗࡗ࡯ࡍࡠࡉࠬࠞࠗ࠻ဳ㉄ൻ‛ߢ޽ࠆ‫⚿ߩࠄࠇߎޕ‬ᨐߪ⺰ᢥߦ߹ߣ߼ߡᛩⓂਛ
߳ߩ㌃ේሶߩ࿕ṁᨆ಴⁁ᘒߩ቟ቯᕈᲧ9)ߢ޽ࠆ ‫ޕ‬セ‫ޕ‬㧚⚿⺰╙৻ේℂ⸘▚ᚻᴺߦᾲജቇ⊛ߥലᨐࠍขࠅ౉ࠇߚ⸘▚ᯏࠪࡒࡘ࡟࡯࡚ࠪࡦࠍ↪޿ߡ‫ޔ‬A2BO4 ဳࡍࡠࡉࠬࠞࠗ࠻ࠍᲣ૕ߣߒߡ‫⾆ޔ‬㊄ዻߩઍᦧߣߒߡ Cu ㊄ዻࠍ↪޿ߚࠗࡦ࠹࡝ࠫࠚࡦ࠻⸅ᇦߦߟ
޿ߡ⒳‫߮ࠃ߅▚⸘ߩޘ‬⠨ኤࠍⴕߞߚ‫ޕ‬㌃ࠍ฽߻࡟ࠗࡗ࡯ࡍࡠࡉࠬࠞࠗ࠻ߣߒߡઍ⴫⊛ߥ La2CuO4ߦߟ޿ߡ⹦⚦ߥ⎇ⓥࠍⴕ޿‫ ޔ‬La2NiO4, Sr2VO4, Sr2CrO4, ߅ࠃ߮, Sr2TiO4 ࠍᲣ૕㉄ൻ‛ߣߔࠆߣ‫ߩߘޔ‬ਛ㑆⊛ߥ⁁ᴫߢ࿕ṁ-ᨆ಴ࠍ➅ࠅ㄰ߔ᦭ᦸߥ⸅ᇦߣߥࠅᓧࠆߎߣࠍ⷗޿ߛߒߚ‫ޕ‬ᢥ₂1) Y. Nishihata, J. Mizuki, T. Akao, H. Tanaka, M. Uenishi, M. Kimura, T. Okamoto, and N.
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