Search results for "ﬁrst principles calculations"

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First-principles LCAO study of the low and room temperature phases of CdPS$_3$

2020

A.K. is grateful to the Latvian Council of Science project no. lzp-2018/2-0353 for ﬁnancial support. Institute of Solid State Physics, University of Latvia as the Center of Excellence has received funding from the European Union’s Horizon 2020 Framework Programme H2020-WIDESPREAD-01-2016-2017-TeamingPhase2 under grant agreement No. 739508, project CAMART2.

Materials sciencePhysics and Astronomy (miscellaneous)Band gapﬁrst principles calculationsHydrostatic pressurelayered compoundGeneral Physics and AstronomyFOS: Physical sciencesCdPS3Electronic structure01 natural sciences7. Clean energyPressure rangePhase (matter)0103 physical sciences:NATURAL SCIENCES:Physics [Research Subject Categories]010306 general physics010302 applied physicsCondensed Matter - Materials ScienceCondensed matter physicsMaterials Science (cond-mat.mtrl-sci)electronic structurehigh pressureLinear combination of atomic orbitalsDirect and indirect band gapsMonoclinic crystal system

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PEPhysical Sciences and Engineering
- PE2Fundamental Constituents of Matter
  - PE2_1Theory of fundamental interactions
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  - PE11_12Semi-conducting and magnetic materials engineering
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LSLife Sciences
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SHSocial Sciences and Humanities
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