Structure of the Orthorhombic gamma-Phase and Phase Transitions of Ca(BD4)(2)
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The crystal structures of silver(I) sulphate, Ag2SO4, have been investigated as a function of temperature. A main feature is the phase transition from the low-temperature ordered phase, F ddd, to the high-temperature disordered phase, P63/mmc. In particula ...
The crystal structures of eight mono-methyl alkanes have been determined from single-crystal or high-resolution powder X-ray diffraction using synchrotron radiation. Mono-methyl alkanes can be found on the cuticles of insects and are believed to act as rec ...
In the antiferromagnetic ground state, below T-N similar or equal to 5.7 K, Ca2CoSi2O7 exhibits strong magnetoelectric coupling. For a symmetry-consistent theoretical description of this multiferroic phase, precise knowledge of its crystal structure is a p ...
Optical properties of the PbTiO3 thin films fabricated by chemical solution deposition have been measured with variable angle spectroscopic ellipsometry in the spectral range of 1-6 eV and in the temperature interval from room temperature to 950 K. The opt ...
High-resolution powder x-ray diffraction and single-crystal neutron diffraction were used to investigate the crystal structure and magnetic ordering of the compound Pr1-xCax VO3 (0
Molecular crystals often exist in multiple competing polymorphs, showing significantly different physicochemical properties. Computational crystal structure prediction is key to interpret and guide the search for the most stable or useful form, a real chal ...
The material ZrTe3 is a well-known example of an incommensurate periodic lattice distortion (PLD) at low temperatures due to a charge density wave (CDW). Previous studies have found a sharp boundary as a function of pressure between CDW below 5 GPa and bul ...
We perform ab initio calculations of the coupling between electrons and small-momentum polar-optical phonons in monolayer transition-metal dichalcogenides of the 2H type: MoS2, MoSe2, MoTe2, WS2, and WSe2. The polar-optical coupling with longitudinal optic ...
We calculate the thermomechanical properties of alpha-iron, and in particular its isothermal and adiabatic elastic constants, using first-principles total-energy and lattice-dynamics calculations, minimizing the quasiharmonic vibrational free energy under ...
The crystal structure of the pristine (I) and aged (II) crystals of CH3NH3PbI3 (hereafter MAPbI(3)) hybrid organic-inorganic lead iodide has been studied at 293 K with high-precision single-crystal X-ray diffraction using a synchrotron light source. We sho ...