Complex transition metal oxides span a wide range of crystalline structures and play host to
an incredible variety of physical phenomena. High dielectric permittivities, piezo-, pyro-, and …

The bond valence model was described comprehensively in my 2002 book, The Chemical
Bond in Inorganic Chemistry: The Bond Valence Model, 1 where references to earlier work …

The WIEN2k program is based on the augmented plane wave plus local orbitals (APW+ lo)
method to solve the Kohn–Sham equations of density functional theory. The APW+ lo …

In recent years, two important advances have opened new doors for the characterization
and determination of magnetic structures. Firstly, researchers have produced computer …

AMPLIMODES is a computer program available on the Bilbao Crystallographic Server that
can perform a symmetry-mode analysis of any distorted structure of displacive type. The …

Increasing demands for electric field-tunable electric, magnetic, and orbital (EMO) materials
has renewed interests in ferroelectricity and its coupling to EMO properties in complex …

The description of displacive distorted structures in terms of symmetry-adapted modes is
reviewed. A specific parameterization of the symmetry-mode decomposition of these …

Soft chemical reactions such as ion-exchange and acid–base reactions have been
extensively investigated to synthesize novel metastable layered inorganic solids, to exfoliate …

We have studied the structural phase transition of multiferroic Y Mn O 3 from first principles.
Using group-theoretical analysis and first-principles density functional calculations of the …

ABO3 perovskites have fascinated solid-state chemists and physicists for decades because
they display a seemingly inexhaustible variety of chemical and physical properties …