Potential in spin-density-functional theory of noncollinear magnetism determined by the many-electron ground state

被引:25
作者
Gidopoulos, Nikitas I. [1 ]
机构
[1] Rutherford Appleton Lab, ISIS Facil, Didcot OX11 0QX, Oxon, England
关键词
D O I
10.1103/PhysRevB.75.134408
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
Since spin-density-functional theory was first proposed, but also recently, examples were constructed to show that a spin potential may share its ground state with other spin potentials. In fact, for collinear magnetic fields and systems with fixed magnetization, the mapping between potentials and ground states is invertible, provided the magnetization is not saturated and that spin potentials are determined within a spin constant. We complete the proof that the mapping is invertible also for noncollinear magnetic fields and systems with more than one electron. We then discuss the noncollinear exchange and correlation energy functional in the local-spin-density approximation and suggest improvements.
引用
收藏
页数:8
相关论文
共 22 条
[1]   Thermodynamics as an alternative foundation for zero-temperature density-functional theory and spin-density-functional theory [J].
Argaman, N ;
Makov, G .
PHYSICAL REVIEW B, 2002, 66 (05) :1-4
[2]   Spiral spin-density-wave ground state of γ-Fe calculated with spin stiffness correction to the local-spin-density approximation [J].
Bylander, DM ;
Kleinman, L .
PHYSICAL REVIEW B, 1999, 60 (14) :R9916-R9918
[3]   Nonuniqueness of the potentials of spin-density-functional theory [J].
Capelle, K ;
Vignale, G .
PHYSICAL REVIEW LETTERS, 2001, 86 (24) :5546-5549
[4]   Density functional theory of magnetic systems revisited [J].
Eschrig, H ;
Pickett, WE .
SOLID STATE COMMUNICATIONS, 2001, 118 (03) :123-127
[5]   Kohn-Sham equations for multicomponent systems: The exchange and correlation energy functional [J].
Gidopoulos, N .
PHYSICAL REVIEW B, 1998, 57 (04) :2146-2152
[6]  
Gidopoulos NI, 2003, PROG THEOR CHEM PHYS, V14, P195
[7]   INHOMOGENEOUS ELECTRON-GAS [J].
RAJAGOPAL, AK ;
CALLAWAY, J .
PHYSICAL REVIEW B, 1973, 7 (05) :1912-1919
[8]   Density functional for noncollinear magnetic systems [J].
Kleinman, L .
PHYSICAL REVIEW B, 1999, 59 (05) :3314-3317
[9]   Spin spiral ground state of γ-iron [J].
Knöpfle, K ;
Sandratskii, LM ;
Kübler, J .
PHYSICAL REVIEW B, 2000, 62 (09) :5564-5569
[10]  
KOHANOFF J, 2000, HDB MOL PHYS QUANTUM, V2, P532