[1] |
Rondinelli J M, Eidelson A S, Spaldin N A . Non-d$_0$ Mn-driven ferroelectricity in anti- ferromagnetic BaMnO$_3$[J]. Phys Rev B, 2009,79:205119.
|
[2] |
Cohen R E . Origin of ferroelectricity in perovskite oxides[J]. Nature, 1992,358:136-138.
|
[3] |
Neaton J B, Ederer C, Waghmare U V , et al. First-principles study of spontaneous polarization in multiferroic BiFeO$_3$[J]. Phys Rev B, 2005,71:014113.
|
[4] |
Bhattacharjee S, Bousquet E, Ghosez P . Engineering multiferroism in CaMnO$_{3}$[J]. Phys Rev Lett, 2009,102:117602.
|
[5] |
Hill N A . Why are there so few magnetic ferroelectrics[J]. J PhysChem B, 2000,104(29):6694-6709.
|
[6] |
Wu X F, Rabe K M, Vanderbilt D . Interfacial enhancement of ferroelectricity in CaTiO$_3$/BaTiO$_3$ Superlattices[J]. Phys Rev B, 2011,83:020104.
|
[7] |
Heisenberg W K . Zur theorie des ferromagnetismus[J]. Z Phys, 1928,49:619-636.
|
[8] |
Cao K, Guo G C, Vanderbilt D , et al. First-principles modeling of multiferroic RMn$_{2}$O$_{5}$[J]. Phys Rev Lett, 2009,103:257201.
|
[9] |
Kresse G, Hafner J . Ab initio molecular dynamics for liquid metals[J]. Phys Rev B, 1993,47:558-561.
|
[10] |
Kresse G, Furthmüller J . Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set[J]. Phys Rev B, 1996,54:11169-11186.
|
[11] |
Perdew J P, Ruzsinszky A, Csonka G I , et al. Restoring the density-gradient expansion for exchange in solids and surfaces[J]. Phys Rev Lett, 2008,102:039902.
|
[12] |
Perdew J P, Wang Y . Accurate and simple analytic representation of the electron-gas correlation energy[J]. Phys Rev B, 1992,45:13244.
|
[13] |
Anisimov V I, Zaanen J, Andersen O K . Band theory and Mott insulators: Hubbard U instead of Stoner I[J]. Phys Rev B, 1991,44:943.
|
[14] |
Resta R . Theory of the electric polarization in crystals[J]. Ferroelectrics, 1992,136:51-55.
|
[15] |
King-Smith R D, Vanderbilt D . Theory of polarization of crystalline solids[J]. Phys Rev B, 1993,47:1651-1654.
|
[16] |
Resta R . Macroscopic polarization in crystalline dielectrics: the geometric phase approach[J]. Rev Mod Phys, 1994,66:899-915.
|
[17] |
Lee J H, Rabe K M . Coupled magnetic-ferroelectric metal-insulator transition in epitaxially strained srCoO$_3$ from first principles[J]. Phys Rev Lett, 2011,107:067601.
|
[18] |
Togo A, Oba F, Tanaka I . First-principles calculations of the ferroelastic transition between rutile-type and CaCl$_{2}$-type SiO$_{2}$ at high pressures[J]. Phy Rev B, 2008,78:134106.
|
[19] |
Metropolis N, Rosenbluth A, Rosenbluth M N , et al. Equation of state calculations by fast computing machines[J]. J Chem Phys, 1953,21:1087-1092.
|
[20] |
Goodenough J B . Theory of the role of covalence in the perovskite-type manganites [La, M(Ⅱ)] MnO$_3$[J]. Phys Rev, 1955,100:564-573.
|
[21] |
Goodenough J B . An interpretation of the magnetic properties of the perovskite-type mixed crystals La$_{1-x}$Sr$_{x}$CoO$_{3-\lambda }$[J]. J PhysChem Solids, 1958,6:287-297.
|
[22] |
Kanamori J . Superexchange interaction and symmetry properties of electron orbitals[J]. J Phys Chem Solids, 1959,10:87-98.
|