1. 其中OUTCAR给出的 旋轨耦合的信息是：Spin-Orbit-Coupling matrix elements Ion: 1 E_soc: -0.0120122 l= 1 0.0000000 -0.0000654 -0.0000445 -0.0000654 0.0000000 -0.0000456 -0.0000445 -0.0000456 0.
我利用VASP计算磁各向异性能的时候,OUTCAR里所有原子的Spin-Orbit-Coupling matrix elements 值为什么全部为0啊? INCAR PREC = Accurate ENCUT = 500.000 IBRION = -1 NELMIN = 2 EDIFF = 1.0e-06 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NELM = 100 ALGO = Normal (blocked Davidson) ISPIN = 2 MAGM...
Physics - Chemical PhysicsIn this work, we present a coupled cluster-based approach to the computation of the spin-orbit coupling matrix elements. The working expressions are derived from the quadratic response function with the coupled-cluster parametrisation, using the auxiliary excitation operator S...
When comparing with the matrix of the spin-orbit operator in 9 the definite-m basis for a p 1 electron occupancy [Eq. (1)], you find that the diagonal matrix elements are changed in sign, since, for example ¯ P 1 ˆ H so ¯ P 1 = |p 1 ¯ p 1 p 0 ¯ p 0...
Such an unconventional spin pattern, further found to diminish at the high-temperature paramagnetic state, originates from the intrinsic AFM order instead of spin–orbit coupling (SOC). Our finding demonstrates a new type of quadratic spin texture induced by time-reversal breaking, placing AFM ...
+ 2.720iμBHz 1.189 0 1.130iμBHy + 0.280iμBHz |s〉 0 0 2.187 0 t˜ z −1.826iμBHx −1.130iμBHy − 0.280iμBHz 0 3.475 Table 5. Matrix elements of the ab initio model Hamiltonian (meV), as obtained by spin-orbit ...
Multicriticality, metastability, and the roton feature in Bose-Einstein condensates with three-dimensional spin-orbit coupling. Phys. Rev. A. 92, 043633 (2015). 19. Liao, R. Y. Searching for Supersolidity in Ultracold Atomic Bose Condensates with Rashba Spin-Orbit Coupling. Phys. Rev. Lett....
Theaspectoftheoutput depends on the magnetic field (in) (out) ( 1 ) ( 2 ) RING-DOT coupling FIG. 1: The sketch of the spin interferometer; the incident electron is spin-polarized; the dot contains a localized mag- netic impurity which couples with the spin of the free electron. ...
.SPIN-ORBIT 你对照一下LiH的这个例子看一下自己的输入，这里你需要考虑苯的对称性及其它的不可约表示...
Spin-orbit coupling in the channel requires that the number of modes for up and down spins to be different (e.g. U+ and D+ have M and N number of modes respectively) and time-reversal symmetry requires that the number of modes for up spins going forward (U+) or backward...