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20002024
most citedQuantum ESPRESSO: a modular and open-source software project for quantum simulations of materials

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cond-mat.mtrl-sci2000★ 31 cited

Magnetostructural effects and phase transition in Cr_2O_3 under pressure

Alexander Yu. Dobin, Wenhui Duan, Renata M. Wentzcovitch

We have successfully calculated the electronic and structural properties of chromia (Cr_2O_3) in the Local Spin Density Approximation (LSDA). We predict a transformation from the c…