Transition metal insulators: The origin of colour

In a theoretical study, researchers have explained the vibrant colours of two compounds whose electronic properties seemingly prohibit such colouring. The hues exhibited by the two insulators originate from transitions in the spins of the electrons, which modify the way the materials absorb and reflect light in such a way as to create the bright colours. The theoretical framework employed by the team promises new insights in fields such as optoelectronics or in the study of qubits, the quantum bits used in quantum computers. 

Although colour is a familiar phenomenon, it is sometimes challenging to explain how the hues of certain materials come about. This is the case with insulators that contain transition metals. In these compounds, the energy gap between the valence band, in which the electrons are tightly bound to the atoms, and the conduction band, in which the electrons can move freely, is larger than the highest energy of photons of visible light—meaning that these materials should not absorb visible light. As the colour of a compound is complementary to the wavelengths it absorbs, we should thus perceive these insulators as being transparent instead of coloured. 

A team of researchers including the head of the European XFEL Theory group, Alexander Lichtenstein, now used two complementary theoretical methods to study the origin of colour in two typical transition metal insulators: nickel(II) oxide (NiO)—a green compound used in the production of ceramics and nickel steel as well as in thin-film solar cells, nickel–iron batteries, and fuel cells—and manganese(II) fluoride (MnF2), a pink material employed in the manufacture of special kinds of glass and lasers.

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Image: Visualization of the orbital character of low-laying excitons in NiO, corresponding to a local ‘Frenkel’ exciton at an energy of 1.6 eV and a weakly bound, bright ‘Wannier-Mottâ’ exciton at an energy of 3.6 eV