Publications (12)
Pathways Towards Ferroelectricity in Hafnia
Tran Doan Huan, Vinit Sharma, George A. Rossetti +1
The question of whether one can systematically identify (previously unknown) ferroelectric phases of a given material is addressed, taking hafnia (HfO) as an example. Low free…
Dopant-mediated structural and magnetic properties of TbMnO3
Vinit Sharma, A. McDannald, M. Staruch +2
Structural and magnetic properties of the doped terbium manganites (Tb,A)MnO3 (A = Gd, Dy and Ho) have been investigated using first-principles calculations and further confirmed b…
Predicting phase preferences of two-dimensional transition metal dichalcogenides using machine learning
Pankaj Kumar, Vinit Sharma, Sharmila Shirodkar +1
Two-dimensional transition metal dichalcogenides (TMDs) can adopt one of several possible structures, with the most common being the trigonal prismatic and octahedral symmetry phas…
Predicting Polymeric Crystal Structures by Evolutionary Algorithms
Qiang Zhu, Vinit Sharma, Artem R Oganov +1
The recently developed evolutionary algorithm USPEX proved to be a tool that enables accurate and reliable prediction of structures for a given chemical composition. Here we extend…
Probabilistic deep learning approach for targeted hybrid organic-inorganic perovskites
Vu Ngoc Tuoc, Nga T. T. Nguyen, Vinit Sharma +1
We develop a probabilistic machine learning model and use it to screen for new hybrid organic-inorganic perovskites (HOIPs) with targeted electronic band gap. The data set used for…
Controlling Electronic Structure Through Epitaxial Strain in ZnSe/ZnTe Nano-heterostructures
Satyesh Kumar Yadav, Vinit Sharma, Rampi Ramprasad
Using first-principles computations, we study the effect of epitaxial strains on electronic structure variations across ZnSe/ZnTe nano-heterostructures. Epitaxial strains of variou…