MnO电子结构和磁性的第一性原理研究
|
摘要
利用基于密度泛函理论的第一性原理方法,通过赝势法模拟原子核外电子分布,使用局域密度近似(LDA)处理交换关联项,结合赫伯德模型对具有强关联相互作用的一氧化锰(MnO)的电子结构和磁性质进行研究.结果表明:MnO的电子结构随其磁微观结构的变化发生明显变化.通过比较不同磁结构并利用海森堡交换作用模型得出最近邻、次近邻以及三阶、四阶近邻磁交换常数分别为-8.786、-9.858、0.030和-0.164 K,磁比热与温度变化曲线表明MnO的奈尔温度约为115 K,与实验值117.9 K很接近.
The extranuclear electron distribution is simulated with the pseudopotential method and exchange-correlation terms are adopted by local density approximation(LDA) using first-principles which based on density functional method. The electronic and magnetic properties of MnO which have the effects of strong electron correlations are studied with Hubbard model. The calculation results show that the difference of magnetic orderings of MnO lead to a significant change of the electronic structure of MnO. The nearest,next,third,fourth-nearest-neighbor exchange coupling constants are equal to the values-8.786,-9.858,0.030 and-0.164 K,respectively,which are caculated by analyzing the energy difference between various magnetic structures and using Heisenberg exchange model. Then the curve of magnetic specific heat with the temperature shows that the Néel temperature TNis about 115 K,which is in good agreement with the experimental data of 119.7 K.
The extranuclear electron distribution is simulated with the pseudopotential method and exchange-correlation terms are adopted by local density approximation(LDA) using first-principles which based on density functional method. The electronic and magnetic properties of MnO which have the effects of strong electron correlations are studied with Hubbard model. The calculation results show that the difference of magnetic orderings of MnO lead to a significant change of the electronic structure of MnO. The nearest,next,third,fourth-nearest-neighbor exchange coupling constants are equal to the values-8.786,-9.858,0.030 and-0.164 K,respectively,which are caculated by analyzing the energy difference between various magnetic structures and using Heisenberg exchange model. Then the curve of magnetic specific heat with the temperature shows that the Néel temperature TNis about 115 K,which is in good agreement with the experimental data of 119.7 K.
引文
[1]COHEN R E,MAZIN I I,ISAAK D G.Magnetic collapse in transition metal oxides at high pressure:Implications for the earth[J].Science,1997,275:654-657.
[2]KUNES J,LUKOYANOV A V,ANISIMOV V I,et al.Collapse of magnetic moment drives the Mott transition in Mn O[J].Nature Materials,2008,7:198-202.
[3]KOLORENC J,MITAS L.Structural(B1 to B8)phase transition in Mn O under pressure:Comparison of all-electron and pseudopotential approaches[J].Physical Review B,2007,75(235118):1-7.
[4]BYCZUK K,HOFSTETTER W,VOLLHARDT D.Competition between Anderson localization and antiferromagnetism in correlated lattice fermion systems with disorder[J].Physical Review Letters,2009,102(146403):1-4.
[5]LEONOV I,POUROVSKII L,GEORGES A,et al.Magnetic collapse and the behavior of transition metal oxides at high pressure[J].Physical Review B,2016,94:1-6.
[6]TOMCZAK J M,MIYAKE T,ARYASETIAWAN F.Realistic many-body models for manganese monoxide under pressure[J].Physical Review B,2010,81(11):760-762.
[7]黄昆.固体物理学[M].北京:高等教育出版社,1988.HUANG K.Solid State Physics[M].Beijing:Higher Education Press,1988(in Chinese).
[8]LOSCHEN C,CARRASCO J,NEYMAN K M,et al.First-principles LDA+U,and GGA+U,study of cerium oxides:Dependence on the effective U parameter[J].Physical Review B,2007,75(3):5115.
[9]TERAKURA K,OGUCHI T,WILLIAMS A R,et al.Band theory of insulating transition-metal monoxides:Band-structure calculations[J].Physical Review B,1984,30(8):4734-4747.
[10]LIECHTENSTEIN A I,ANISIMOV V I,ZAANEN J.Density-functional theory and strong interactions:Orbital ordering in Mott-Hubbard insulators[J].Physical Review B,1995,52(8):R5467-R5470.
[11]DUDAREV S L,BOTTON G A,SAVRASOV S Y,et al.Electron-energyloss spectra and the structural stability of nickel oxide:An LSDA+U study[J].Physical Review B,1998,57(3):1505-1509.
[12]HAY P J,MARTIN R L,UDDIN J,et al.Theoretical study of Ce O2and Ce2O3using a screened hybrid density functional[J].Journal of Chemical Physics,2006,125(3):332-1046.
[13]BLCHL P E.Projector augmented-wave method[J].Physical Review B,1994,50(24):17953-17979.
[14]KRESSE G,JOUBERT D.From ultrasoft pseudopotentials to the projector augmented-wave method[J].Physical Review B,1999,59(3):1758-1775.
[15]MONKHORST H J.Special points for Brillouin-zone integrations[J].Physical Review B,1976,16(4):1748-1749.
[16]ANISIMOV V I,ZAANEN J,ANDERSEN O K.Band theory and Mott insulators:Hubbard U instead of Stoner I[J].Physical Review B,1991,44(3):943-954.
[17]METROPOLIS N,ROSENBLUTH A W,ROSENBLUTH M N,et al.Equation of state calculations by fast computing machines[J].Journal of Chemical Physics,1953,21(6):1087-1092.
[18]BIRCH F.Finite elastic strain of cubic crystals[J].Physical Review,1947,71(11):809-824.
[19]SCHRN A,RDL C,BECHSTEDT F.Energetic stability and magnetic properties of Mn O in the rocksalt,wurtzite,and zinc-blende structures:Influence of exchange and correlation[J].Physical Review B,2010,82(16):4325-4329.
[20]SCHRN A,RDL C,BECHSTEDT F.Crystalline and magnetic anisotropy of the 3d-transition metal monoxides Mn O,Fe O,Co O,and Ni O[J].Physical Review B,2012,86(11):5136-5141.
[21]SETYAWAN W,CURTAROLO S.High-throughput electronic band structure calculations:Challenges and tools[J].Computational Materials Science,2010,49(2):299-312.
[22]ELP J V,ESKES H,POTZE R H,et al.The electronic structure of Mn O[J].Physical Review B,1991,44(44):1530-1537.
[23]FISCHER G,D魧NE M,ERNST A,et al.Exchange coupling in transition metal monoxides:Electronic structure calculations[J].Physical Review B,2009,80(1):1-11.
[24]KDDERITZSCH D,HERGERT W,TEMMERMAN W M,et al.Exchange interactions in Ni O and at the Ni O(100)surface[J].Physical Review B,2002,66(6):1-9.
[25]汪志诚.热力学·统计物理[M].2版.北京:高等教育出版社,1980.WANG Z C.Thermodynamics and Statistical Physics[M].2nd Edition.Beijing:Higher Education Press,1980(in Chinese).
[26]JAGADEESH M S,SEEHRA M S.Principal magnetic susceptibilities of Mn O and their temperature dependence[J].Physical Review B,1981,23(3):1185-1189.
[27]LINES M E,JONES E D.Antiferromagnetism in the face-centered cubic lattice.II.magnetic properties of Mn O[J].Physical Review,1965,139(4A):1313-1327.
[2]KUNES J,LUKOYANOV A V,ANISIMOV V I,et al.Collapse of magnetic moment drives the Mott transition in Mn O[J].Nature Materials,2008,7:198-202.
[3]KOLORENC J,MITAS L.Structural(B1 to B8)phase transition in Mn O under pressure:Comparison of all-electron and pseudopotential approaches[J].Physical Review B,2007,75(235118):1-7.
[4]BYCZUK K,HOFSTETTER W,VOLLHARDT D.Competition between Anderson localization and antiferromagnetism in correlated lattice fermion systems with disorder[J].Physical Review Letters,2009,102(146403):1-4.
[5]LEONOV I,POUROVSKII L,GEORGES A,et al.Magnetic collapse and the behavior of transition metal oxides at high pressure[J].Physical Review B,2016,94:1-6.
[6]TOMCZAK J M,MIYAKE T,ARYASETIAWAN F.Realistic many-body models for manganese monoxide under pressure[J].Physical Review B,2010,81(11):760-762.
[7]黄昆.固体物理学[M].北京:高等教育出版社,1988.HUANG K.Solid State Physics[M].Beijing:Higher Education Press,1988(in Chinese).
[8]LOSCHEN C,CARRASCO J,NEYMAN K M,et al.First-principles LDA+U,and GGA+U,study of cerium oxides:Dependence on the effective U parameter[J].Physical Review B,2007,75(3):5115.
[9]TERAKURA K,OGUCHI T,WILLIAMS A R,et al.Band theory of insulating transition-metal monoxides:Band-structure calculations[J].Physical Review B,1984,30(8):4734-4747.
[10]LIECHTENSTEIN A I,ANISIMOV V I,ZAANEN J.Density-functional theory and strong interactions:Orbital ordering in Mott-Hubbard insulators[J].Physical Review B,1995,52(8):R5467-R5470.
[11]DUDAREV S L,BOTTON G A,SAVRASOV S Y,et al.Electron-energyloss spectra and the structural stability of nickel oxide:An LSDA+U study[J].Physical Review B,1998,57(3):1505-1509.
[12]HAY P J,MARTIN R L,UDDIN J,et al.Theoretical study of Ce O2and Ce2O3using a screened hybrid density functional[J].Journal of Chemical Physics,2006,125(3):332-1046.
[13]BLCHL P E.Projector augmented-wave method[J].Physical Review B,1994,50(24):17953-17979.
[14]KRESSE G,JOUBERT D.From ultrasoft pseudopotentials to the projector augmented-wave method[J].Physical Review B,1999,59(3):1758-1775.
[15]MONKHORST H J.Special points for Brillouin-zone integrations[J].Physical Review B,1976,16(4):1748-1749.
[16]ANISIMOV V I,ZAANEN J,ANDERSEN O K.Band theory and Mott insulators:Hubbard U instead of Stoner I[J].Physical Review B,1991,44(3):943-954.
[17]METROPOLIS N,ROSENBLUTH A W,ROSENBLUTH M N,et al.Equation of state calculations by fast computing machines[J].Journal of Chemical Physics,1953,21(6):1087-1092.
[18]BIRCH F.Finite elastic strain of cubic crystals[J].Physical Review,1947,71(11):809-824.
[19]SCHRN A,RDL C,BECHSTEDT F.Energetic stability and magnetic properties of Mn O in the rocksalt,wurtzite,and zinc-blende structures:Influence of exchange and correlation[J].Physical Review B,2010,82(16):4325-4329.
[20]SCHRN A,RDL C,BECHSTEDT F.Crystalline and magnetic anisotropy of the 3d-transition metal monoxides Mn O,Fe O,Co O,and Ni O[J].Physical Review B,2012,86(11):5136-5141.
[21]SETYAWAN W,CURTAROLO S.High-throughput electronic band structure calculations:Challenges and tools[J].Computational Materials Science,2010,49(2):299-312.
[22]ELP J V,ESKES H,POTZE R H,et al.The electronic structure of Mn O[J].Physical Review B,1991,44(44):1530-1537.
[23]FISCHER G,D魧NE M,ERNST A,et al.Exchange coupling in transition metal monoxides:Electronic structure calculations[J].Physical Review B,2009,80(1):1-11.
[24]KDDERITZSCH D,HERGERT W,TEMMERMAN W M,et al.Exchange interactions in Ni O and at the Ni O(100)surface[J].Physical Review B,2002,66(6):1-9.
[25]汪志诚.热力学·统计物理[M].2版.北京:高等教育出版社,1980.WANG Z C.Thermodynamics and Statistical Physics[M].2nd Edition.Beijing:Higher Education Press,1980(in Chinese).
[26]JAGADEESH M S,SEEHRA M S.Principal magnetic susceptibilities of Mn O and their temperature dependence[J].Physical Review B,1981,23(3):1185-1189.
[27]LINES M E,JONES E D.Antiferromagnetism in the face-centered cubic lattice.II.magnetic properties of Mn O[J].Physical Review,1965,139(4A):1313-1327.