The ab initio computation of some magnetic properties and their variation with an electric field

In this paper, we explore the electric field gradients (EFGs) at 238U sites for antiferromagnetic UX2 (X = P, As, Sb, Bi) dipnicties using LDA, LDA + U, GGA, GGA + U, and EECE schemes in the presence of spin–orbit coupling.

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Structural, thermodynamic, electronic, and magnetic properties of superconducting FeSe-CsCl type: Ab initio searching technique with van der Waals corrections

Materials Chemistry and Physics ◽

10.1016/j.matchemphys.2021.124708 ◽

2021 ◽

pp. 124708

Author(s):

Prayoonsak Pluengphon ◽

Prutthipong Tsuppayakorn-aek ◽

Burapat Inceesungvorn ◽

Udomsilp Pinsook ◽

Thiti Bovornratanaraks

Keyword(s):

Magnetic Properties ◽

Ab Initio ◽

Van Der Waals ◽

Electronic And Magnetic Properties ◽

Cscl Type ◽

Type Ab

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Biaxial strain, electric field and interlayer distance-tailored electronic structure and magnetic properties of two-dimensional g-C3N4/Li-adsorbed Cr2Ge2Te6 van der Waals heterostructures

Physical Chemistry Chemical Physics ◽

10.1039/d1cp00003a ◽

2021 ◽

Vol 23 (10) ◽

pp. 6171-6181

Author(s):

Yaoqi Gao ◽

Baozeng Zhou ◽

Xiaocha Wang

Keyword(s):

Magnetic Properties ◽

Electronic Structure ◽

Electric Field ◽

Van Der Waals ◽

Interlayer Distance ◽

Two Dimensional ◽

Biaxial Strain ◽

Van Der Waals Heterostructures

It is found that the biaxial strain, electric field and interlayer distance can effectively modulate the electronic structure and magnetic properties of two-dimensional van der Waals heterostructures.

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Ab initio study including spin–orbit coupling of the electronic band structure and magnetic properties of h-HoMnO3

Indian Journal of Physics ◽

10.1007/s12648-021-02129-7 ◽

2021 ◽

Author(s):

A. Chadli ◽

B. Lagoun ◽

L. Aissani ◽

Y. Berhail ◽

G. Manca ◽

...

Keyword(s):

Magnetic Properties ◽

Band Structure ◽

Ab Initio ◽

Electronic Band Structure ◽

Orbit Coupling ◽

Spin Orbit Coupling ◽

Spin Orbit ◽

Ab Initio Study ◽

Electronic Band

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Spontaneous electric polarization and electric field gradient in hybrid improper ferroelectrics: insights and correlations

Journal of Materials Chemistry C ◽

10.1039/d1tc00989c ◽

2021 ◽

Author(s):

Samuel Silva dos Santos ◽

Michel L. Marcondes ◽

Ivan P. Miranda ◽

Pedro Rocha-Rodrigues ◽

Lucy Vitória Credidio Assali ◽

...

Keyword(s):

Electric Field ◽

Electric Field Gradient ◽

Ab Initio ◽

Field Gradient ◽

Electric Polarization ◽

Double Perovskites

An ab-initio study for several hybrid improper ferroelectric (HIF) materials in the Ruddlesden-Popper phases and double perovskites structures is here presented. The focus is on the correlation between the electric...

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