TY - JOUR
T1 - Real-space pseudopotential method for noncollinear magnetism within density functional theory
AU - Naveh, Doron
AU - Kronik, Leeor
PY - 2009/1
Y1 - 2009/1
N2 - We present a real-space pseudopotential method for first principles calculations of noncollinear magnetic phenomena within density functional theory. We demonstrate the validity of the method using the test cases of the Cr3 cluster and the Cr (sqrt(3) × sqrt(3)) R 3 0{ring operator} monolayer. The approach retains all the typical benefits of the real-space approach, notably massive parallelization. It can be employed with arbitrary boundary conditions and can be combined with the computation of pseudopotential-based spin-orbit coupling effects.
AB - We present a real-space pseudopotential method for first principles calculations of noncollinear magnetic phenomena within density functional theory. We demonstrate the validity of the method using the test cases of the Cr3 cluster and the Cr (sqrt(3) × sqrt(3)) R 3 0{ring operator} monolayer. The approach retains all the typical benefits of the real-space approach, notably massive parallelization. It can be employed with arbitrary boundary conditions and can be combined with the computation of pseudopotential-based spin-orbit coupling effects.
KW - D. Noncollinear magnetism
KW - E. Pseudopotentials
KW - E. Real space methods
UR - http://www.scopus.com/inward/record.url?scp=57649109453&partnerID=8YFLogxK
U2 - 10.1016/j.ssc.2008.09.060
DO - 10.1016/j.ssc.2008.09.060
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AN - SCOPUS:57649109453
SN - 0038-1098
VL - 149
SP - 177
EP - 180
JO - Solid State Communications
JF - Solid State Communications
IS - 3-4
ER -