1. |
- Ambrosch-Draxl, C., et al.
(författare)
-
First-principles study of oxygen ordering in YBa2Cu3O7-x
- 2000
-
Ingår i: Physica. C, Superconductivity. - 0921-4534 .- 1873-2143. ; 341, s. 1997-1998
-
Tidskriftsartikel (refereegranskat)abstract
- We have performed first-principles calculations considering different patterns of oxygen/vacancy ordering in the Cu-O chains of YBa2Cu3O7-x. From the total-energy values we determine the effective interactions of the oxygen atoms within the basal plane by using the cluster expansion technique. Furthermore, we discuss the effect of ordering to the density of states at the Fermi level.
|
|
2. |
|
|
3. |
|
|
4. |
|
|
5. |
|
|
6. |
|
|
7. |
- Sharma, S., et al.
(författare)
-
First-principles approach to noncollinear magnetism : Towards spin dynamics
- 2007
-
Ingår i: Physical Review Letters. - 0031-9007 .- 1079-7114. ; 98:19, s. 196405-
-
Tidskriftsartikel (refereegranskat)abstract
- A description of noncollinear magnetism in the framework of spin-density functional theory is presented for the exact exchange energy functional which depends explicitly on two-component spinor orbitals. The equations for the effective Kohn-Sham scalar potential and magnetic field are derived within the optimized effective potential (OEP) framework. With the example of a magnetically frustrated Cr monolayer it is shown that the resulting magnetization density exhibits much more noncollinear structure than standard calculations. Furthermore, a time-dependent generalization of the noncollinear OEP method is well suited for an ab initio description of spin dynamics. We also show that the magnetic moments of solids Fe, Co, and Ni are well reproduced.
|
|