메뉴 건너뛰기




Volumn 79, Issue 10, 2009, Pages

Phonons in the cubic phase of Co3 B7 O13 X (X=Cl, Br, and I) boracites

Author keywords

[No Author keywords available]

Indexed keywords


EID: 65249188736     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.79.104115     Document Type: Article
Times cited : (4)

References (35)
  • 1
    • 0007155159 scopus 로고
    • 10.1088/0022-3719/7/21/008
    • R. J. Nelmes, J. Phys. C 7, 3840 (1974). 10.1088/0022-3719/7/21/008
    • (1974) J. Phys. C , vol.7 , pp. 3840
    • Nelmes, R.J.1
  • 5
    • 56449092669 scopus 로고    scopus 로고
    • 10.1088/0953-8984/20/43/434201
    • H. Schmid, J. Phys.: Condens. Matter 20, 434201 (2008). 10.1088/0953-8984/20/43/434201
    • (2008) J. Phys.: Condens. Matter , vol.20 , pp. 434201
    • Schmid, H.1
  • 7
    • 1842797191 scopus 로고
    • 10.1016/0038-1098(76)91413-7
    • D. J. Lockwood, Solid State Commun. 18, 115 (1976). 10.1016/0038-1098(76) 91413-7
    • (1976) Solid State Commun. , vol.18 , pp. 115
    • Lockwood, D.J.1
  • 8
    • 36149041736 scopus 로고
    • 10.1088/0022-3719/11/11/025
    • A. F. Murray and D. J. Lockwood, J. Phys. C 11, 2349 (1978). 10.1088/0022-3719/11/11/025
    • (1978) J. Phys. C , vol.11 , pp. 2349
    • Murray, A.F.1    Lockwood, D.J.2
  • 9
    • 36149040821 scopus 로고
    • 10.1088/0022-3719/11/23/012
    • A. F. Murray and D. J. Lockwood, J. Phys. C 11, 4651 (1978). 10.1088/0022-3719/11/23/012
    • (1978) J. Phys. C , vol.11 , pp. 4651
    • Murray, A.F.1    Lockwood, D.J.2
  • 14
    • 84987080845 scopus 로고
    • 10.1002/pssb.19700370125
    • H. Schmid, Phys. Status Solidi 37, 209 (1970). 10.1002/pssb.19700370125
    • (1970) Phys. Status Solidi , vol.37 , pp. 209
    • Schmid, H.1
  • 17
    • 26144450583 scopus 로고
    • 10.1103/PhysRevB.23.5048;
    • J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981) 10.1103/PhysRevB.23.5048
    • (1981) Phys. Rev. B , vol.23 , pp. 5048
    • Perdew, J.P.1    Zunger, A.2
  • 19
    • 2442537377 scopus 로고    scopus 로고
    • 10.1103/PhysRevB.54.11169
    • G. Kresse and J. Furthmuller, Phys. Rev. B 54, 11169 (1996). 10.1103/PhysRevB.54.11169
    • (1996) Phys. Rev. B , vol.54 , pp. 11169
    • Kresse, G.1    Furthmuller, J.2
  • 21
    • 65249166030 scopus 로고    scopus 로고
    • For U=0 we often obtained a qualitatively wrong solution without localized magnetic moments, as well as a unphysically strong sensitivity of the electronic solution to small structural distortions.
    • For U=0 we often obtained a qualitatively wrong solution without localized magnetic moments, as well as a unphysically strong sensitivity of the electronic solution to small structural distortions.
  • 22
    • 65249154147 scopus 로고    scopus 로고
    • As discussed in Ref., for many boracites the experimentally determined magnetic moments are higher than the spin-only values, which suggest a strong orbital contribution and preclude comparison with our theory.
    • As discussed in Ref., for many boracites the experimentally determined magnetic moments are higher than the spin-only values, which suggest a strong orbital contribution and preclude comparison with our theory.
  • 23
    • 25744460922 scopus 로고
    • 10.1103/PhysRevB.50.17953;
    • P. E. Blochl, Phys. Rev. B 50, 17953 (1994) 10.1103/PhysRevB.50.17953
    • (1994) Phys. Rev. B , vol.50 , pp. 17953
    • Blochl, P.E.1
  • 24
    • 0011236321 scopus 로고    scopus 로고
    • 10.1103/PhysRevB.59.1758
    • G. Kresse and D. Joubert, Phys. Rev. B 59, 1758 (1999). 10.1103/PhysRevB.59.1758
    • (1999) Phys. Rev. B , vol.59 , pp. 1758
    • Kresse, G.1    Joubert, D.2
  • 25
    • 0347310141 scopus 로고
    • 10.1088/0022-3719/14/34/007
    • R. J. Nelmes and W. J. Hay, J. Phys. C 14, 5247 (1981). 10.1088/0022-3719/14/34/007
    • (1981) J. Phys. C , vol.14 , pp. 5247
    • Nelmes, R.J.1    Hay, W.J.2
  • 26
    • 65249134963 scopus 로고    scopus 로고
    • In the structural relaxations, only the cell volume Vconv and positions of the B(1) [Wyckoff orbit 32e, representative atom at (x,x,x)] and O(1) [Wyckoff orbit 96h, representative atom at (x′, y′, z′)] atoms need to be determined. Our results are the following. For Co-Cl: Vconv =1632, 3, x=0.0799, x′ =0.1800, y′ =0.0168, and z′ =0.0994. For Co-Br: Vconv =1649, 3, x=0.0800, x′ =0.1800, y′ =0.0172, and z′ =0.0992. For Co-I: Vconv =1655, 3, x=0.0796, x′ =0.1796, y′ =0.0168, and z′ =0.0988. In the case of Co-I, our results (with correspond to the 0 K limit) are in reasonable agreement with the room-temperature data of Nelmes, who obtained Vconv =1780, x=0.0797, x′ =0.1803, y′ =0.0196, and z′ =0.0966
    • In the structural relaxations, only the cell volume Vconv and positions of the B(1) [Wyckoff orbit 32e, representative atom at (x,x,x)] and O(1) [Wyckoff orbit 96h, representative atom at (x′, y′, z′)] atoms need to be determined. Our results are the following. For Co-Cl: Vconv =1632, 3, x=0.0799, x′ =0.1800, y′ =0.0168, and z′ =0.0994. For Co-Br: Vconv =1649, 3, x=0.0800, x′ =0.1800, y′ =0.0172, and z′ =0.0992. For Co-I: Vconv =1655, 3, x=0.0796, x′ =0.1796, y′ =0.0168, and z′ =0.0988. In the case of Co-I, our results (with correspond to the 0 K limit) are in reasonable agreement with the room-temperature data of Nelmes, who obtained Vconv =1780, x=0.0797, x′ =0.1803, y′ =0.0196, and z′ =0.0966.
  • 27
    • 65249148525 scopus 로고    scopus 로고
    • We did not calculate the LO-TO splittings associated to the F2 modes, something that would have been very computationally costly. Thus, all our computed frequencies correspond to transversal modes, which seemed sufficient for this study. Indeed, as it was shown experimentally for the case of Co-Cl, the LO-TO splittings are very small.
    • We did not calculate the LO-TO splittings associated to the F2 modes, something that would have been very computationally costly. Thus, all our computed frequencies correspond to transversal modes, which seemed sufficient for this study. Indeed, as it was shown experimentally for the case of Co-Cl, the LO-TO splittings are very small.
  • 32
    • 1842797187 scopus 로고
    • 10.1088/0022-3719/9/5/009
    • R. J. Nelmes and F. R. Thorney, J. Phys. C 9, 665 (1976). 10.1088/0022-3719/9/5/009
    • (1976) J. Phys. C , vol.9 , pp. 665
    • Nelmes, R.J.1    Thorney, F.R.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.