Mn掺杂对铬酸镧电子结构影响的第一性原理研究
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摘要
利用基于密度泛函理论的第一性原理方法,研究了两种Mn掺杂浓度铬酸镧材料的电子结构与电学性质。电子结构表明:Mn掺杂后晶胞体积变大,电荷密度分布改变;Mn掺杂在带隙中引入了新的能级,使导带底与价带顶发生交叠,带隙消失,随着Mn掺杂浓度的增加,交叠程度加剧,导电性能呈现越来越好的趋势。
In this paper,the electronic structure and electrical properties of two types of Mn-doped lanthanum chromate materials have been studied by using the first-principles method based on density functional theory. The electronic structure shows that the cell volume becomes larger and the charge density distribution changes after Mn doping; Mn doping introduces a new energy level into the band gap, which makes the bottom and top of the conduction band overlap and the band gap disappear. With the increase of Mn doping concentration, the overlap degree increases, and the conductivity shows a better trend.
In this paper,the electronic structure and electrical properties of two types of Mn-doped lanthanum chromate materials have been studied by using the first-principles method based on density functional theory. The electronic structure shows that the cell volume becomes larger and the charge density distribution changes after Mn doping; Mn doping introduces a new energy level into the band gap, which makes the bottom and top of the conduction band overlap and the band gap disappear. With the increase of Mn doping concentration, the overlap degree increases, and the conductivity shows a better trend.
引文
[1] Mccarthy G J,Rhyne J J.Rare Earths in Modern Science and Technology[M]. New York:Plenum Press, 1980:139-144.
[2] Meadowcroft D B. Some Properties of StrontiumDoped Lanthanum Chromite.[J]Journal of Physics D, 1969,2(9):1225-1233.
[3] Meadowcroft D B.Electronically-Conducting,Refractory Ceramic Electrodes for Open Cycle MHD Power Generation.[J]Energy Conversion,1968,8(4):185-190.
[4]张天瑞,贾文武,范淑琴,等.铬酸钙镧的合成[J].稀土,1980,3:28-32.
[5] Andrianov M A,Balkevich V L,Sotnikov V E.Use of Lanthanum Chromite for Making Electric Heaters[J].Refractories,1980,21(11):592-596.
[6] Zhu W Z, Deevi S C. Development of Interconnect Materials for Solid Oxide Fuel Cells[J].Materials Science&Engineering A(Structural Materials:Properties,Micro structure and Processing),2003,348(1-2):227-243.
[7]潘儒宗,蔡中伟.铬酸镧质红外辐射导电材料的研制[J].红外技术,1993,5:8-11.
[8] Tilset B G,Fjellvag H,Kjekshus A.Properties of LaCo1-tCrtO3,Ⅲ. Catalytic Activity for CO Oxidation[J]. Applied Catalysis A
[9] General,1996,147(1):189-205.Ueda K,Tabata H,Kawai T.Artificial Control of Spin Order and Magnetic Properties in,LaCr03-LaFe03 Superlattices[J]. Japanese Journal of AppliedPhysics, 1999,38(38):6690-6693.
[10]张其士.无机材料科学基础[M].上海:华东理工大学出版社,2007:18-19.
[11] Baszczuk A, Dabrowski B, Avdeev M. High Temperature Neutron Diffraction Studies of PrInO3 and the Measures of Perovskite Structure Distortion[J]. Dalton Trans,2015,44(23):10817-10827.
[12] Lian X K,Chen F,Tan X L,et al.Controlling the Sharpness of Room-Temperature Metal-Insulator Transition in Epitaxial Sm0.5Nd0.5NiO3 Films[J].AIP Advances,2013,3(6):062133.
[13] Habenicht S,Bolse W,Lieb K P,et al.Nanometer Ripple Formation and Self-Affine Roughening of Ion-Beam-Eroded Graphite Surfaces[J]. Physical Review B,1999,60(4):2200-2203.
[14] Torrance J B,Lacorre P,Nazzal A I.Systematic Study of Insulator-Metal Transitions in Perovskites RNiO3(R=Pr,Nd,Sm,Eu)Due to Closing of ChargeTransfer Gap[J].Physical Review B, 1992,45(14):8209.
[15] Kulik H J,Cococcioni M,Scherlis D A,et al.Density Functional Theory in Transition-Metal Chemistry:A Self-Consistent Hubbard U Approach[J].Physical Review Letters,2006,97(10):103001.
[16]王明军,李春福,文平,等.Cr,Mo,Ni在γ-Fe(C)中的键合性质及对相结构稳定性的影响[J].物理学报,2016,65(3):246-255.
[17]刘伟明,李胜利,孙良成,等.铬酸镧电热元件的结构特征研究[J].金属热处理,2002,27(12):5-7.
[2] Meadowcroft D B. Some Properties of StrontiumDoped Lanthanum Chromite.[J]Journal of Physics D, 1969,2(9):1225-1233.
[3] Meadowcroft D B.Electronically-Conducting,Refractory Ceramic Electrodes for Open Cycle MHD Power Generation.[J]Energy Conversion,1968,8(4):185-190.
[4]张天瑞,贾文武,范淑琴,等.铬酸钙镧的合成[J].稀土,1980,3:28-32.
[5] Andrianov M A,Balkevich V L,Sotnikov V E.Use of Lanthanum Chromite for Making Electric Heaters[J].Refractories,1980,21(11):592-596.
[6] Zhu W Z, Deevi S C. Development of Interconnect Materials for Solid Oxide Fuel Cells[J].Materials Science&Engineering A(Structural Materials:Properties,Micro structure and Processing),2003,348(1-2):227-243.
[7]潘儒宗,蔡中伟.铬酸镧质红外辐射导电材料的研制[J].红外技术,1993,5:8-11.
[8] Tilset B G,Fjellvag H,Kjekshus A.Properties of LaCo1-tCrtO3,Ⅲ. Catalytic Activity for CO Oxidation[J]. Applied Catalysis A
[9] General,1996,147(1):189-205.Ueda K,Tabata H,Kawai T.Artificial Control of Spin Order and Magnetic Properties in,LaCr03-LaFe03 Superlattices[J]. Japanese Journal of AppliedPhysics, 1999,38(38):6690-6693.
[10]张其士.无机材料科学基础[M].上海:华东理工大学出版社,2007:18-19.
[11] Baszczuk A, Dabrowski B, Avdeev M. High Temperature Neutron Diffraction Studies of PrInO3 and the Measures of Perovskite Structure Distortion[J]. Dalton Trans,2015,44(23):10817-10827.
[12] Lian X K,Chen F,Tan X L,et al.Controlling the Sharpness of Room-Temperature Metal-Insulator Transition in Epitaxial Sm0.5Nd0.5NiO3 Films[J].AIP Advances,2013,3(6):062133.
[13] Habenicht S,Bolse W,Lieb K P,et al.Nanometer Ripple Formation and Self-Affine Roughening of Ion-Beam-Eroded Graphite Surfaces[J]. Physical Review B,1999,60(4):2200-2203.
[14] Torrance J B,Lacorre P,Nazzal A I.Systematic Study of Insulator-Metal Transitions in Perovskites RNiO3(R=Pr,Nd,Sm,Eu)Due to Closing of ChargeTransfer Gap[J].Physical Review B, 1992,45(14):8209.
[15] Kulik H J,Cococcioni M,Scherlis D A,et al.Density Functional Theory in Transition-Metal Chemistry:A Self-Consistent Hubbard U Approach[J].Physical Review Letters,2006,97(10):103001.
[16]王明军,李春福,文平,等.Cr,Mo,Ni在γ-Fe(C)中的键合性质及对相结构稳定性的影响[J].物理学报,2016,65(3):246-255.
[17]刘伟明,李胜利,孙良成,等.铬酸镧电热元件的结构特征研究[J].金属热处理,2002,27(12):5-7.