Orbital ordering and quasi-two-dimensional magnetism in <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mi>A</mml:mi><mml:msub><mml:mi mathvariant="normal">MnF</mml:mi><mml:mn>4</mml:mn></mml:msub><mml:mo> </mml:mo><mml:mo>(</mml:mo><mml:mi>A</mml:mi><mml:mo>=</mml:mo><mml:mi mathvariant="normal">K</mml:mi><mml:mo>,</mml:mo><mml:mi>Rb</mml:mi><mml:mo>)</mml:mo></mml:math> : A first-principles study
نویسندگان
چکیده
Strongly correlated systems with the interplay of electronic, charge, spin, and orbital degrees freedom have, in recent times, received a surge interest because their rich physics, novel physical properties, potential applications. In present work, we study structural, magnetic, electronic properties ordering layered perovskite-type $A\mathrm{Mn}{\mathrm{F}}_{4} (A=\mathrm{K},\mathrm{Rb})$ from first principles. A detailed analysis both compounds reveals an interesting nodal-line-like dispersion at $\ensuremath{\sim}0.4$ eV below Fermi level hinges Brillouin zone. Magnetic reflect quasi-two-dimensional magnetism these compounds, very weak exchange interaction between layers. Our results report robust in-plane ferromagnetic spin order $A\mathrm{Mn}{\mathrm{F}}_{4}$ ($A$=K, Rb) critical temperatures estimated to be around 30--60 K. We also find anti-ferro-orbital within $ab$ plane ferro-orbital out favoring $C$-type compounds.
منابع مشابه
Quasi-one-dimensional magnetism driven by unusual orbital ordering in CuSb2O6.
Essentially all undoped cuprates exhibit a quasiplanar, fourfold Cu-O coordination responsible for the magnetically active antibonding 3d(x(2)-y(2)) like state. Here, we present an electronic structure study for CuSb(2)O(6) that reveals, in contrast, a half-filled 3d(3z(2)-r(2)) orbital. This hitherto unobserved ground state originates from a competition of in- and out-of-plaquette orbitals whe...
متن کاملOrbital ordering in the two - dimensional ferromagnetic semi - conductor
PACS. 71.20.-b – Electron density of states and band structure of crystalline solids. PACS. 71.20.Be – Transition metals and alloys. Abstract. – We present the results of electronic structure calculations for the two-dimensional ferromagnet Rb2CrCl4. They are obtained by the augmented spherical wave method as based on density functional theory and the local density approximation. In agreement w...
متن کاملFirst-principles study of defect-induced magnetism in carbon.
We have studied the role of defects on the magnetic properties of carbon materials using first-principles density functional methods. We show that, while the total magnetization decreases both for diamond and graphite with increase in vacancy density, the magnetization decreases more rapidly for graphitic structures. The presence of nitrogen nearby a vacancy is shown to produce larger macroscop...
متن کاملStudy of elastic and piezoelectric properties of two-dimensional hexagonal III-V binary compounds: First-principles calculations
In this work, using plane wave method in the framework of density-functional theory, we calculated clamped-ion and relaxed-ion elasticity, stress and strain piezoelectric independent coefficients for seven stable combinations of honeycomb monolayers XY (X:B,Al,Ga,In ; Y:N,P,As,Sb). The coefficients calculations by two methods of density functional perturbation theory (DFPT) and finite differenc...
متن کاملKCrF3: Electronic structure and magnetic and orbital ordering from first principles
Gianluca Giovannetti,1,2 Serena Margadonna,3 and Jeroen van den Brink1,4 1Institute Lorentz for Theoretical Physics, Leiden University, P.O. Box 9506, 2300 RA Leiden, The Netherlands 2Faculty of Science and Technology and MESA Institute for Nanotechnology, University of Twente, P.O. Box 217, 7500 AE Enschede, The Netherlands 3School of Chemistry, University of Edinburgh, West Mains Road, Edinbu...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Physical Review B
سال: 2022
ISSN: ['1098-0121', '1550-235X', '1538-4489']
DOI: https://doi.org/10.1103/physrevb.106.024409