title: Structural investigations in BaFe(2-x)Ru(x)As2 as a function of Ru and temperature.
abstract: We present the results of synchrotron X-ray diffraction (XRD) measurements on powdered single-crystal samples of BaFe(2-x)Ru(x)As2, as a function of Ru content, and as a function of temperature, across the spin-density wave transition in BaFe(1.9)Ru(0.1)As2. The Rietveld refinements reveal that with Ru substitution, while the a-axis increases, the c-axis decreases. In addition, the variation of positional coordinates of As (z(As)), the Fe-As bond length and the As-Fe-As bond angles have also been determined. In the sample with x = 0.1, temperature-dependent XRD measurements indicate that the orthorhombicity shows the characteristic increase with a decrease in temperature, below the magnetic transition. It is seen that the c-axis, the As-Fe-As bond angles, Fe-As bond length and positional coordinates of the As show definite anomalies close to the structural transition. The observed anomalies in structural parameters are analysed in conjunction with restricted geometric optimization of the structure using ab initio electronic structure calculations.
authors: Materials Science Group, Indira Gandhi Centre for Atomic Research, Kalpakam, India.
authors: Shilpam
authors: S
authors: Sharma
authors: Materials Science Group, Indira Gandhi Centre for Atomic Research, Kalpakam, India.
authors: A
authors: A
authors: Bharathi
authors: Materials Science Group, Indira Gandhi Centre for Atomic Research, Kalpakam, India.
authors: K
authors: K
authors: Vinod
authors: Materials Science Group, Indira Gandhi Centre for Atomic Research, Kalpakam, India.
authors: C S
authors: CS
authors: Sundar
authors: Photon Factory, KEK, Tsukuba, Japan.
authors: V
authors: V
authors: Srihari
authors: Raja Ramanna Centre for Advanced Technology, Indore, India.
authors: Smritijit
authors: S
authors: Sen
authors: Raja Ramanna Centre for Advanced Technology, Indore, India.
authors: Haranath
authors: H
authors: Ghosh
authors: Raja Ramanna Centre for Advanced Technology, Indore, India.
authors: Anil K
authors: AK
authors: Sinha
authors: Raja Ramanna Centre for Advanced Technology, Indore, India.
authors: S K
authors: SK
authors: Deb
keywords: iron arsenide; orthorhombic distortion; structural parameters; structural phase transition; superconductivity