First-Principle Study of the Electronic and Optical Properties of Ti2O3

doi:10.3969/j.cnki.jdxb.2016.04.010

Abstract

Abstract:

This work investigates structural,electronic,and optical properties of Ti₂O₃ using the first-principle density functional theory calculations. The results reveals that the Ti and O atoms form covalent bonds，that the valence band and conduction band of Ti₂O₃ are both predominantly composed of Ti-3d states，and the peaks of the optical absorption spectra of Ti₂O₃ and the imaginary part of the dielectric function are corresponding in the lower energy region. These results reveal the microscopic mechanisms of the electron transitions of Ti₂O₃. caused by optical radiation.

Key words: Ti₂O₃, density functional theory, electronic properties, optical properties

YUAN Feng,ZHANG Haifeng,LU Shixiang. First-Principle Study of the Electronic and Optical Properties of Ti2O3[J]. Journal of Jishou University（Natural Sciences Edition), DOI: 10.3969/j.cnki.jdxb.2016.04.010.

References

[1] ANDERSSON STEN,MAGNLI ARNE.Diskrete Titanoxydphasen im Zusammensetzungsbereich TiO1,75-TiO1,90[J].Naturwissenschaften,1956,43(21):495-496.
[2] LINSEBIGLER AMY L,LU Guangquan,YATES JOHN T.Photocatalysis on TiO2 Surfaces:Principles,Mechanisms,and Selected Results[J].Chemical Reviews,1995,95(3):735-758.
[3] 颜巍巍.纳米Ti2O3粉体的合成与莫特相变[D].合肥:中国科学院,2012:9-10.
[4] 江建军,缪灵,梁培,等.计算材料学：设计实践方法[M].北京:高等教育出版社,2010:52-54.
[5] 张跃,谷景华,尚家香,等.计算材料学基础[M].北京:北京航空航天大学出版社,2007:50-52.
[6] KRESSE GEORG,FURTHMLLER JRGEN.Efficient Iterative Schemes for ab Initio Total-Energy Calculations Using a Plane-Wave Basis Set[J].Physical Review B,1996,541(16):11 169-11 186.
[7] KRESSE GEORG,HAFNER J.Ab Initio Molecular Dynamics for Liquid Metals[J].Physical Review B,1993,47:558-561.
[8] GUO Yuzheng,CLARK STEWART J,ROBERTSON JOHN.Electronic and Magnetic Properties of Ti2O3,Cr2O3,and Fe2O3 Calculated by the Screened Exchange Hybrid Density Functional[J].Journal of Physics:Condensed Matter,2012,24(32).DOI:http:∥dx.doi.org/10.1088/0953-8984/24/32/325504.
[9] AFIFI MAMDOUH A M,ABDEL-AZIZ MOHAMED,YAHIA I S.Transport Properties of Polycrystalline TiO2 and Ti2O3 as Semiconducting Oxides[J].Journal of Alloys and Compounds,2008,455(1):92-97.
[10] KUROIWA YOSHIHIRO,AOYAGI SHINOBU,SAWADA AKIKATSU,et al.Evidence for Pb—O Covalency in Tetragonal PbTiO3[J].Physical Review Letters,2001,87(21).DOI:10.1103/PhysRevLett.87.217601.
[11] HONIG J M,REED T B.Electrical Properties of Ti2O3 Single Crystals[J].Physical Review,1968,174:1 020-1 026.
[12] CHI T C,SLADEK R J.Elastic Constants and the Electrical Transition in Ti2O3[J].Physical Review B,1973,7:5 080-5 085.
[13] ZIMAN J M.Principles of the Theory of Solids[M].New York:Cambridge University Press,1972:255-287.
[14] YU PETER Y,CARDONA MANUEL.Fundamentals of Semiconductors[M].Berlin and Heidelberg GmbH & Co. K:Springer-Verlag,1996.
[15] SAHA SONALI,SINHA T P,MOOKERJEE ABHIJIT.Electronic Structure,Chemical Bonding,and Optical Properties of Paraelectric BaTiO3[J].Physical Review B,2000,62:8 828-8 834.