Ferroelectric distortions in doped ferroelectrics: BaTiO3:M (M = V-Fe)

被引：20

作者：

Chandra, Hirak Kumar ^{[1
]}

Gupta, Kapil ^{[1
]}

Nandy, Ashis Kumar ^{[1
,2
]}

Mahadevan, Priya ^{[1
]}

机构：

[1] SN Bose Natl Ctr Basic Sci, Dept Condensed Matter Phys & Mat Sci, Kolkata 700098, India

[2] Indian Assoc Cultivat Sci, Kolkata 700032, India

来源：

PHYSICAL REVIEW B | 2013年 / 87卷 / 21期

关键词：

MULTIFERROICS; ORIGIN;

D O I：

10.1103/PhysRevB.87.214110

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

A major challenge in the search for multiferroic materials among transition metal compounds has been that ferroelectricity is primarily found in d(0) materials while magnetism is found in d(n) systems. Considering a well-known ferroelectric oxide, namely BaTiO3, the question we asked within a theoretical study was whether ferroelectric distortions disappeared for the slightest amount of doping. Surprisingly, in the case of V-doped BaTiO3, ferroelectricity was found to be stronger than in the undoped limit. Another surprise was that the presence of charged impurities rather than free carriers was found to be most detrimental to the presence of ferroelectric distortions. These ideas of the low doping limit were used to design alternative multiferroics.

引用

页数：6

共 24 条

[1]

Anderson P. W., 1965, PHYS REV LETT, V14, P7

[2] Engineering Multiferroism in CaMnO3 [J].

Bhattacharjee, Satadeep ;

Bousquet, Eric ;

Ghosez, Philippe .

PHYSICAL REVIEW LETTERS, 2009, 102 (11)

[3] ELECTRON SPECTROSCOPIC INVESTIGATION OF THE SEMICONDUCTOR-METAL TRANSITION IN LA1-XSRXMNO3 [J].

CHAINANI, A ;

MATHEW, M ;

SARMA, DD .

PHYSICAL REVIEW B, 1993, 47 (23) :15397-15403

[4] ORIGIN OF FERROELECTRICITY IN PEROVSKITE OXIDES [J].

COHEN, RE .

NATURE, 1992, 358 (6382) :136-138

[5] Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study [J].

Dudarev, SL ;

Botton, GA ;

Savrasov, SY ;

Humphreys, CJ ;

Sutton, AP .

PHYSICAL REVIEW B, 1998, 57 (03) :1505-1509

[6] Maximally localized Wannier functions in LaMnO3 within PBE plus U, hybrid functionals and partially self-consistent GW: an efficient route to construct ab initio tight-binding parameters for eg perovskites [J].

Franchini, C. ;

Kovacik, R. ;

Marsman, M. ;

Murthy, S. Sathyanarayana ;

He, J. ;

Ederer, C. ;

Kresse, G. .

JOURNAL OF PHYSICS-CONDENSED MATTER, 2012, 24 (23)

[7] Efficient hybrid density functional calculations in solids: Assessment of the Heyd-Scuseria-Ernzerhof screened Coulomb hybrid functional [J].

Heyd, J ;

Scuseria, GE .

JOURNAL OF CHEMICAL PHYSICS, 2004, 121 (03) :1187-1192

[8]

Hill NA, 2000, J PHYS CHEM B, V104, P6694, DOI [10.1021/jp000114x, 10.1021/jpc00114x]

[9] Multiferroics: Different ways to combine magnetism and ferroelectricity [J].

Khomskii, D. I. .

JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, 2006, 306 (01) :1-8

[10] Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set [J].

Kresse, G ;

Furthmuller, J .

PHYSICAL REVIEW B, 1996, 54 (16) :11169-11186

← 1 2 3 →