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We describe a self consistent magnetic tight-binding theory based in an expansion of the Hohenberg-Kohn density functional to second order, about a non spin polarised reference density. We show how a first order expansion about a density…

Materials Science · Physics 2009-11-13 A. T. Paxton , M. W. Finnis

High pressure is a proven effective tool for modulating inter-layer interactions in semiconducting transition metal dichalcogenides, which leads to significant band structure changes. Here, we present an extended infrared study of the…

The magnetostructural coupling between the structural and the magnetic transition plays a crucial role in magnetoresponsive effects in a martensitic-transition system. A combination of various magnetoresponsive effects based on this…

Magnetite is an important mineral with many interesting applications related to its magnetic, electrical and thermal properties. Typically studied by electronic structure calculations, these methods are unable to capture the complex ion…

Materials Science · Physics 2025-10-22 Emre Gürsoy , Gregor B. Vonbun-Feldbauer , Robert H. Meißner

The magnetic properties of iron (spin and orbital magnetic moments, magnetocrystalline anisotropy energy) in various geometries and dimensionalities are investigated by using a parametrized tight-binding model in an $s$, $p$ and $d$ atomic…

Materials Science · Physics 2008-04-22 Gabriel Autes , Cyrille Barreteau , Daniel Spanjaard , Marie-Catherine Desjonqueres

Electronic states under pressure exhibit unconventional spin and charge dynamics that provide a powerful route to uncover exotic phases in quantum materials. Here, we present the structural, magnetic, and electronic evolution of…

The first experiments in dynamic rotational diamond anvil cell (dRDAC) on severe plastic deformation (SPD) and BCC<->HCP phase transformation (PT) at pressure up to 27.6 GPa, rotation rates up to 1,500 RPM, and strain rates up to 2,094 /s…

Materials Science · Physics 2025-12-03 Sorb Yesudhas , Mrinmay Sahu , Valery I. Levitas , Dean Smith , Jeffrey T. Lloyd

When a crystalline solid such as iron is cooled across a structural transition, its final microstructure depends sensitively on the cooling rate. For instance, an adiabatic cooling across the transition results in an equilibrium `ferrite',…

Materials Science · Physics 2009-11-07 Madan Rao , Surajit Sengupta

We combine nanosecond laser shock compression with \emph{in-situ} picosecond X-ray diffraction to provide structural data on iron up to 275 GPa. We constrain the extent of hcp-liquid coexistence, the onset of total melt, and the structure…

The magnetic properties of iron-based superconductors $A$Fe$_2$As$_2$ ($A=$K, Cs, and Rb), which are characterized by the V-shaped dependence of the critical temperature ($T_{\rm c}$) on pressure ($P$) were studied by means of the muon spin…

The optical-absorption edge of single crystals of CaWO4, SrWO4, BaWO4, and PbWO4 has been measured under high pressure up to ~20 GPa at room temperature. From the measurements we have obtained the evolution of the band-gap energy with…

The large magnetocaloric effect in Heusler alloys showing martensite phase transformation puts them forward as efficient materials for magnetic refrigeration. However, irreversibility of the magnetocaloric cooling cycle is a major challenge…

Materials Science · Physics 2018-06-14 Luana Caron , Parul Devi , Alexandre M. G. Carvalho , Claudia Felser , Sanjay Singh

Controlling magnetism of transition metal atoms by pairing with $\pi$ electronic states of graphene is intriguing. Herein, through first - principle computation we explore the possibility of switching magnetization by forming the…

Materials Science · Physics 2018-10-16 T. Tsevelmaa , Chunfeng , D. Odkhuu , N. Tsogbadrakh , S. C. Hong

This is the first study of the effect of pressure on transition metal dichalcogenides intercalated by atoms that order magnetically. Co$_{1/3}$NbS$_2$ is a layered system where the intercalated Co atoms order antiferromagnetically at T$_N$…

Strongly Correlated Electrons · Physics 2011-10-28 N. Barišić , I. Smiljanić , P. Popčević , A. Bilušić , E. Tutiš , A. Smontara , H. Berger , J. Jaćimović , O. Yuli , L. Forró

A novel concept of varying the strain hardening rate of a medium Mn steel with 8 wt\% Mn by varying the duration of the intercritical anneal after hot rolling was explored. It was found that the stability of the austenite phase showed an…

Materials Science · Physics 2022-04-05 X. Xu , T. W. J. Kwok , P. Gong , D. Dye

We introduce a pressure robust Finite Element Method for the linearized Magnetohydrodynamics equations in three space dimensions, which is provably quasi-robust also in the presence of high fluid and magnetic Reynolds numbers. The proposed…

Numerical Analysis · Mathematics 2024-01-03 L. Beirão da Veiga , F. Dassi , G. Vacca

The non-stoichiometric Heusler alloy Ni$_{50}$Mn$_{36}$In$_{14}$ undergoes a martensitic phase transformation in the vicinity of 345 K, with the high temperature austenite phase exhibiting paramagnetic rather than ferromagnetic behavior, as…

Materials Science · Physics 2015-06-30 Jing-Han Chen , Nickolaus M. Bruno , Ibrahim Karaman , Yujin Huang , Jianguo Li , Joseph H. Ross

We report on the magnetic properties of Eu$_{2}$Ir$_{2}$O$_{7}$ upon the application of hydrostatic pressure $P$ by means of macroscopic and local-probe techniques. In contrast to previously reported resistivity measurements, our dc…

Strongly Correlated Electrons · Physics 2016-04-15 G. Prando , R. Dally , W. Schottenhamel , Z. Guguchia , S. -H. Baek , R. Aeschlimann , A. U. B. Wolter , S. D. Wilson , B. Büchner , M. J. Graf

In the present work, two successive magneto-structural transformations (MSTs) consisting of martensitic and intermartensitic transitions have been reported in polycrystalline Ni55.8Mn18.1Ga26.1 Heusler alloy. Benefiting from the additional…

Materials Science · Physics 2015-09-25 Z. Li , K. Xu , Y. L. Zhang , C. Tao , D. Zheng , C. Jing

The martensitic transformation is a fundamental physical phenomenon at the origin of important industrial applications. However, the underlying microscopic mechanism, which is of critical importance to explain the outstanding mechanical…