Density Functional Study of H−D Coupling Constants in Heavy Metal Dihydrogen and Dihydride Complexes:  The Role of Geometry, Spin−Orbit Coupling, and Gradient Corrections in the Exchange-Correlation Kernel

AbstractDzyaloshinskii–Moriya interaction (DMI) is considered as one of the most important energies for specific chiral textures such as magnetic skyrmions. The keys of generating DMI are the absence of structural inversion symmetry and exchange energy with spin–orbit coupling. Therefore, a vast majority of research activities about DMI are mainly limited to heavy metal/ferromagnet bilayer systems, only focusing on their interfaces. Here, we report an asymmetric band formation in a superlattices (SL) which arises from inversion symmetry breaking in stacking order of atomic layers, implying the role of bulk-like contribution. Such bulk DMI is more than 300% larger than simple sum of interfacial contribution. Moreover, the asymmetric band is largely affected by strong spin–orbit coupling, showing crucial role of a heavy metal even in the non-interfacial origin of DMI. Our work provides more degrees of freedom to design chiral magnets for spintronics applications.

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Influence of doping of mercury atom(s) on optoelectronic properties of binary cadmium chalcogenides - A density functional theory based investigation with different exchange-correlation functionals and including spin-orbit coupling

Current Applied Physics ◽

10.1016/j.cap.2018.03.010 ◽

2018 ◽

Vol 18 (6) ◽

pp. 698-716 ◽

Cited By ~ 2

Author(s):

Manish Debbarma ◽

Utpal Sarkar ◽

Bimal Debnath ◽

Sayantika Chanda ◽

Debankita Ghosh ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Mercury Atom ◽

Optoelectronic Properties ◽

Orbit Coupling ◽

Spin Orbit Coupling ◽

Spin Orbit ◽

Functional Theory ◽

Exchange Correlation ◽

Cadmium Chalcogenides

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Nuclear spin–spin coupling constants from regular approximate relativistic density functional calculations. II. Spin–orbit coupling effects and anisotropies

The Journal of Chemical Physics ◽

10.1063/1.1321310 ◽

2000 ◽

Vol 113 (21) ◽

pp. 9410-9418 ◽

Cited By ~ 155

Author(s):

Jochen Autschbach ◽

Tom Ziegler

Keyword(s):

Nuclear Spin ◽

Density Functional Calculations ◽

Density Functional ◽

Coupling Constants ◽

Orbit Coupling ◽

Spin Coupling ◽

Spin Orbit Coupling ◽

Spin Orbit ◽

Spin Coupling Constants ◽

Spin Spin Coupling

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Electron correlation and spin-orbit coupling effects in scandium intermetallic compounds ScTM (TM = Co, Rh, Ir, Ni, Pd, Pt, Cu, Ag and Au)

International Journal of Modern Physics B ◽

10.1142/s0217979217502630 ◽

2017 ◽

Vol 31 (32) ◽

pp. 1750263 ◽

Cited By ~ 4

Author(s):

Rashid Iqbal ◽

Zahid Ali ◽

S. Jalali-Asadabadi ◽

Iftikhar Ahmad

Keyword(s):

Intermetallic Compounds ◽

Density Functional ◽

Structural Parameters ◽

Orbit Coupling ◽

Ferromagnetic Phase ◽

Spin Orbit Coupling ◽

Spin Orbit ◽

Exchange Correlation ◽

Spin Polarized ◽

Highly Correlated

Spin-polarized density functional calculations are performed to study the correlation and spin-orbit coupling (SOC) effects in scandium intermetallic compounds viz. ScTM (TM[Formula: see text]=[Formula: see text]Co, Rh, Ir, Ni, Pd, Pt, Cu, Ag and Au) using FP-LAPW[Formula: see text]+[Formula: see text]lo method. The LDA, LDA[Formula: see text]+[Formula: see text]U and LDA[Formula: see text]+[Formula: see text]U[Formula: see text]+[Formula: see text]SOC exchange-correlation functionals are used to calculate the structural parameters and we found that the LDA[Formula: see text]+[Formula: see text]U results are consistent with the experiments. The electronic properties reveal that these compounds are metallic in nature. Correlations effects are determined using the U/W ratio and we found that ScCo, ScIr, ScPd, ScPt, ScCu and ScAg are highly correlated compounds, whereas ScRh, ScNi and ScAu are intermediately correlated compounds. Furthermore, stable magnetic phase for each compound is optimized, which reveals that ScCo, ScRh, ScPd, ScPt and ScCu are stable in ferromagnetic phase, ScIr, ScNi and ScAu are anti-ferromagnetic, whereas ScAg is a nonmagnetic material.

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