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We investigate the minus-sign problem that afflicts quantum Monte Carlo (QMC) simulations of frustrated quantum spin systems, focusing on spin S = 1/2, two spatial dimensions, and the extended Shastry-Sutherland model. We show that formulating the Hamilton ...
Exposing a solution to a temperature gradient can lead to the accumulation of particles on either the cold or warm side. This phenomenon is known as thermophoresis, and its microscopic origin is still debated. Here, we show that thermophoresis can be obser ...
The search of novel materials using in-silico high-throughput screening is emerging as a fundamental step in the pipeline of materials discovery, but its low yields in terms of synthesisable structures limit its effectiveness. In order to isolate configura ...
Predictive modelling and quantitative understanding of nucleation is essential for predicting phase transformation processes in nature and precisely controlling material synthesis and processing. Atomistic modeling is a powerful tool for capturing the dyna ...
We address the degeneracy of the ground state multiplet on the 5d(1) Re6+ ion in double perovskite Ba2MgReO6 using a combination of specific heat measurements and density functional calculations. For Ba2MgReO6, two different ground state multiplets have pr ...
Crystals and glasses exhibit fundamentally different heat conduction mechanisms: the periodicity of crystals allows for the excitation of propagating vibrational waves that carry heat, as first discussed by Peierls in 1929, while in glasses the lack of per ...
The primary aim of this thesis is to propose a method to develop the process synthesis and optimization of the production of syngas and ammonia, as well as other byproducts such as marketable CO2, in synthetic nitrogen fertilizers (SNF) complexes. The base ...
Temperature-induced Lifshitz transitions have been identified in several materials. Their chemical potential shows a substantial shift with changing temperature. The common feature of these materials is the coexistence of electron and hole pockets in the v ...
Sitting at the intersection of spintronics and thermoelectricity, research investigating the coupling of thermoelectric, magnetic, and electrical transport properties in materials has recently found that the ferromagnetic Heusler alloys are the ideal testb ...
High temperature heat pumps (HTHPs) with heat sink temperatures in the range of 100 to 160°C are expected to become increasingly commercialized in the coming years. Major applications have been identified, particularly in the food, paper, metal and chemica ...
