메뉴 건너뛰기




Volumn 82, Issue 21, 2010, Pages

Stable structure and magnetic state of ultrathin CrAs films on GaAs(001): A density functional theory study

Author keywords

[No Author keywords available]

Indexed keywords


EID: 78650831667     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.82.214417     Document Type: Article
Times cited : (17)

References (38)
  • 15
    • 28644434088 scopus 로고    scopus 로고
    • 10.1103/PhysRevB.71.132403
    • Y.-J. Zhao and A. Zunger, Phys. Rev. B 71, 132403 (2005). 10.1103/PhysRevB.71.132403
    • (2005) Phys. Rev. B , vol.71 , pp. 132403
    • Zhao, Y.-J.1    Zunger, A.2
  • 17
    • 70349568754 scopus 로고    scopus 로고
    • 10.1088/0953-8984/21/39/395502
    • P. Giannozzi, J. Phys.: Condens. Matter 21, 395502 (2009). 10.1088/0953-8984/21/39/395502
    • (2009) J. Phys.: Condens. Matter , vol.21 , pp. 395502
    • Giannozzi, P.1
  • 18
    • 78650839819 scopus 로고    scopus 로고
    • QUANTUM-ESPRESSO is a community project for high-quality quantum simulation software, based on DFT and coordinated by Paolo Giannozzi. See http://www.pwscf.org
    • QUANTUM-ESPRESSO is a community project for high-quality quantum simulation software, based on DFT and coordinated by Paolo Giannozzi. See http://www.quantum-espresso.org and http://www.pwscf.org
  • 19
    • 78650804069 scopus 로고    scopus 로고
    • We used the pseudopotentials Cr.pbe-sp-van.UPF, As.pbe-n-van.UPF, and Ga.pbe-nsp-van.UPF from
    • We used the pseudopotentials Cr.pbe-sp-van.UPF, As.pbe-n-van.UPF, and Ga.pbe-nsp-van.UPF from http://www.quantum-espresso.org distribution.
  • 25
    • 33745250803 scopus 로고    scopus 로고
    • in edited by S. Yip (Springer, Berlin, 10.1007/1-4020-3286-2-10
    • K. Reuter, C. Stampfl, and M. Scheffler, in Handbook of Materials Modeling, edited by, S. Yip, (Springer, Berlin, 2005), pp. 149-194, and references therein. 10.1007/1-4020-3286-2-10
    • (2005) Handbook of Materials Modeling , pp. 149-194
    • Reuter, K.1    Stampfl, C.2    Scheffler, M.3
  • 26
    • 78650802981 scopus 로고    scopus 로고
    • Here the Gibbs free energy may be approximated by the DFT total energy because at sufficiently low temperatures often the vibrational contributions to the Gibbs free energy have negligible impact on energy differences of different phases (see Ref.).
    • Here the Gibbs free energy may be approximated by the DFT total energy because at sufficiently low temperatures often the vibrational contributions to the Gibbs free energy have negligible impact on energy differences of different phases (see Ref.).
  • 28
    • 78650815879 scopus 로고    scopus 로고
    • The value of the As chemical potential is practically limited by the As-rich and Cr-rich boundaries which correspond to the formation of bulk As and Cr structures. In order to determine the boundaries we calculated the ground-state energy of optimized bulk Cr and As structures. For a detailed discussion, see Ref.
    • The value of the As chemical potential is practically limited by the As-rich and Cr-rich boundaries which correspond to the formation of bulk As and Cr structures. In order to determine the boundaries we calculated the ground-state energy of optimized bulk Cr and As structures. For a detailed discussion, see Ref.
  • 33
    • 0041704750 scopus 로고    scopus 로고
    • 10.1103/PhysRevB.67.220403
    • J. Kübler, Phys. Rev. B 67, 220403 (R) (2003). 10.1103/PhysRevB.67. 220403
    • (2003) Phys. Rev. B , vol.67 , pp. 220403
    • Kübler, J.1
  • 38
    • 0041329649 scopus 로고
    • 10.1016/0039-6028(85)90263-8
    • S. Mørup, Surf. Sci. 156, 888 (1985). 10.1016/0039-6028(85)90263-8
    • (1985) Surf. Sci. , vol.156 , pp. 888
    • Mørup, S.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.