A. Smolyanyuk

activity

20182020

collaborators

3 papers

cond-mat.mtrl-sci2020

The Tin Pest Problem as a Test of Density Functionals Using High-Throughput Calculations

Michael J. Mehl, Mateo Ronquillo, David Hicks +7

At ambient pressure tin transforms from its ground-state semi-metal $α$ -Sn (diamond structure) phase to the compact metallic $β$ -Sn phase at 13 $^{\circ}$ C (286K). There may be a furt…

cond-mat.str-el2019

$Ab initio$ prediction of a two-dimensional variant of the iridate IrO $_{2}$

Andriy Smolyanyuk, Markus Aichhorn, I. I. Mazin +1

We propose an insulating 2D phase of IrO $_{2}$ , predicted by $ab initio$ evolutionary algorithms. The predicted phase is a van der Waals crystal, in which Ir forms a trian…

cond-mat.str-el2018

$Ab-initio$ study of $A B i O_{3}$ ( $A$ =Ba, Sr, Ca) under high pressure

Andriy Smolyanyuk, Cesare Franchini, Lilia Boeri

Using $ab-initio$ crystal structure prediction we study the high-pressure phase diagram of $A B i O_{3}$ bismuthates ( $A$ =Ba, Sr, Ca) in a pressure range up to 100G…

The Tin Pest Problem as a Test of Density Functionals Using High-Throughput Calculations

Ab initio prediction of a two-dimensional variant of the iridate IrO2​

Ab-initio study of ABiO3​ (A=Ba, Sr, Ca) under high pressure

$Ab initio$ prediction of a two-dimensional variant of the iridate IrO $_{2}$

$Ab-initio$ study of $A B i O_{3}$ ( $A$ =Ba, Sr, Ca) under high pressure