2008, Vol. 25(2): 552-555    DOI:
Structural, Electronic Properties and Chemical Bonding of Borate Li4CaB2O6 under High Pressure: an Ab Initio Investigation
ZHANG Hong1, TANG Jin2, CHENG Xin-Lu2
1School of Physical Science and Technology, Sichuan University, Chengdu 6100652Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065
收稿日期 2007-11-24  修回日期 1900-01-01
Supporting info

[1] Chen C T, Wang Y, Wu B, Wu K, Zeng W and Yu L 1995
Nature 373 322

[2] Hu Z, Higashiyama, Yoshimura M, Mori Y and Sasaki T 1999
Kristallogr Z. 214 433

[3] Chen C T, Wu Y, Jiang A, Wu B, G You, Li R and Lin S 1989
J. Opt. Soc. Am. B 6 616

[4] Veryazov, V A, Leko, A V and Evarestov, R A 1999 Phys
Solid State 41 1286

[5] Wu L, Wang C, Chen X L, Li X Z, Xu Y P and Cao Y G 2004
J. Solid State Chem. 177 1847

[6] Kato A and Rikukawa H 2005 Phys. Rev. B 72
041101

[7] Ordejon P, Artacho E and Soler J M 1996 Phys. Rev. B
53 R10441.


[8] Sanchez-Portal D, Ordejon P, Artacho E and Soler J M 1997
Int. J. Quantum Chem. 65 53

[9] Soler J M, Artacho E, Gale J D, Garcia A, Junquera J,
Ordejon P and Sanchez-Portal D 2002 J. Phys.: Condens. Matter
14 2745

[10] Hohenberg P and Kohn W 1964 Phys. Rev. 136
B864

[11] Kohn W and Sham L J 1965 Phys. Rev. 140 A1133

[12] Perdew J P and Zunger A 1981 Phys. Rev. B 23
5048

[13] Ceperley D M and Alder B J 1981 Phys. Rev. Lett.
45 566

[14] Troullier N and Martins 1991 J L Phys. Rev. B
43 1993

[15] Arias T A, Payne M C and Joannopoulos J D 1992 Phys.
Rev. B 45 1538

[16] Mulliken R S 1955 J. Chem. Phys. 23 1833

[17] Mulliken R S 1955 J. Chem. Phys. 23 1841

[18] Mulliken R S 1955 J. Chem. Phys. 23 2338

[19] Mulliken R S 1955 J. Chem. Phys. 23 2343

[20] Wang J, Zhang L, Wang Y and Ugalde J M 2006 J. Chem.
Phys. 125 234102

[21] Wu L, Chen X L, Li H, He M, Dai L, Li X Z and Xu Y P 2004
J. Solid State Chem. 177 1111