Orbital elasticity control of phase diagram for La0.67Sr0.33MnO3 films

被引：0

作者：

Gao, Ang ^{[1
,2
]}

Zhang, Qinghua ^{[3
]}

Liu, Zhuohui ^{[3
]}

Meng, Fanqi ^{[4
]}

Shang, Tongtong ^{[4
]}

Ni, Hao ^{[5
]}

Huang, Heyi ^{[3
]}

Du, Jianyu ^{[3
]}

Li, Xinyan ^{[3
]}

Yu, Botao ^{[1
,2
]}

Su, Dong ^{[3
]}

Jin, Kuijuan ^{[3
]}

Ge, Chen ^{[3
]}

Ji, Yanzhou ^{[6
,7
]}

Wang, Bo ^{[6
,7
]}

Yu, Qian ^{[8
]}

Zhang, Ze ^{[8
]}

Chen, Longqing ^{[6
,7
]}

Gu, Lin ^{[1
,2
]}

Nan, Cewen ^{[4
]}

机构：

[1] Tsinghua Univ, Sch Mat Sci & Engn, Beijing Natl Ctr Electron Microscopy, Beijing 100084, Peoples R China

[2] Tsinghua Univ, Sch Mat Sci & Engn, Lab Adv Mat, Beijing 100084, Peoples R China

[3] Chinese Acad Sci, Inst Phys, Beijing Natl Lab Condensed Matter Phys, Beijing 100190, Peoples R China

[4] Tsinghua Univ, Sch Mat Sci & Engn, State Key Lab New Ceram & Fine Proc, Beijing 100084, Peoples R China

[5] China Univ Petr East China, Coll Sci, Qingdao 266580, Peoples R China

[6] Penn State Univ, Mat Res Inst, University Pk, PA 16802 USA

[7] Penn State Univ, Dept Mat Sci & Engn, University Pk, PA 16802 USA

[8] Zhejiang Univ, Sch Mat Sci & Engn, Hangzhou 312227, Peoples R China

来源：

SCIENCE CHINA-MATERIALS | 2024年 / 67卷 / 02期

基金：

北京市自然科学基金; 中国博士后科学基金; 中国国家自然科学基金;

关键词：

phase diagram; orbital energy level; orbital elasticity law; structural design; La0.67Sr0.33MnO3; films; METAL-INSULATOR-TRANSITION; TOTAL-ENERGY CALCULATIONS; STATE;

D O I：

10.1007/s40843-023-2711-x

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Transition metal oxides display rich functionalities, but intricate internal degrees of freedom pose a challenge to understanding phase diagrams as a road map for material exploration. Here, the order of orbital energy level (ELO) as a physical principle of phase diagrams is introduced and demonstrated to be effective by employing La0.67Sr0.33-MnO3 (LSMO) oxides. A phase diagram of LSMO associated with the oxygen content and strain is built combining DFT calculations and experiments, in which the structural stability is closely related to ELO. We thereby find a new phase with four-fold oxygen ordering as a result of ELO evolution. More important, orbital elasticity law, describing the degree of orbital splitting, is proposed to clarify the origin of ELO evolution, with the objective of design of functional oxides with specific functionality. This work broadens the means of performance modulation in the field of materials science and opens up an opportunity for phase diagram prediction from an orbital perspective.

引用

页码：619 / 628

页数：10

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